7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride

C109H125ClN22O12 — CID 160954853

IUPAC7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride
SMILESC.C.C.C.CC(C)(C)OC(=O)NC1CC2(CC2)c2cccnc2CC1=O.Cl.NC1CC2(CC2)c2cccnc2CC1=O.O=C(NC1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/3C22H21N5O2.C17H22N2O3.C12H14N2O.C10H9N3O2.4CH4.ClH/c3*28-18-12-16-15(7-4-10-23-16)22(8-9-22)13-17(18)24-21(29)20-25-19(26-27-20)11-14-5-2-1-3-6-14;1-16(2,3)22-15(21)19-13-10-17(6-7-17)11-5-4-8-18-12(11)9-14(13)20;13-9-7-12(3-4-12)8-2-1-5-14-10(8)6-11(9)15;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;;;;;/h3*1-7,10,17H,8-9,11-13H2,(H,24,29)(H,25,26,27);4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21);1-2,5,9H,3-4,6-7,13H2;1-5H,6H2,(H,14,15)(H,11,12,13);4*1H4;1H/t2*17-;;;;;;;;;/m10........./s1
InChIKeyUMECZCJFNYQCEE-FETFDZDUSA-N
MW1970.79 g/mol
LogP13.95
Rot. Bonds16

About 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride

7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride (PubChem CID 160954853) has the molecular formula C109H125ClN22O12 and a molecular weight of 1970.79 g/mol. Its IUPAC name is 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride.

Molecular Properties

Compound Name7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride
PubChem CID160954853
Molecular FormulaC109H125ClN22O12
Molecular Weight1970.79 g/mol
Exact Mass1968.95
IUPAC Name7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride
SMILESC.C.C.C.CC(C)(C)OC(=O)NC1CC2(CC2)c2cccnc2CC1=O.Cl.NC1CC2(CC2)c2cccnc2CC1=O.O=C(NC1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/3C22H21N5O2.C17H22N2O3.C12H14N2O.C10H9N3O2.4CH4.ClH/c3*28-18-12-16-15(7-4-10-23-16)22(8-9-22)13-17(18)24-21(29)20-25-19(26-27-20)11-14-5-2-1-3-6-14;1-16(2,3)22-15(21)19-13-10-17(6-7-17)11-5-4-8-18-12(11)9-14(13)20;13-9-7-12(3-4-12)8-2-1-5-14-10(8)6-11(9)15;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;;;;;/h3*1-7,10,17H,8-9,11-13H2,(H,24,29)(H,25,26,27);4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21);1-2,5,9H,3-4,6-7,13H2;1-5H,6H2,(H,14,15)(H,11,12,13);4*1H4;1H/t2*17-;;;;;;;;;/m10........./s1
InChIKeyUMECZCJFNYQCEE-FETFDZDUSA-N
XLogP13.95
TPSA505.03 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001970.79
LogP ≤ 513.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride?
The IUPAC name of 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride (CID 160954853) is 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride.
What is the SMILES notation for 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride?
The canonical SMILES for 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride is C.C.C.C.CC(C)(C)OC(=O)NC1CC2(CC2)c2cccnc2CC1=O.Cl.NC1CC2(CC2)c2cccnc2CC1=O.O=C(NC1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride?
The InChIKey is UMECZCJFNYQCEE-FETFDZDUSA-N. The full InChI is InChI=1S/3C22H21N5O2.C17H22N2O3.C12H14N2O.C10H9N3O2.4CH4.ClH/c3*28-18-12-16-15(7-4-10-23-16)22(8-9-22)13-17(18)24-21(29)20-25-19(26-27-20)11-14-5-2-1-3-6-14;1-16(2,3)22-15(21)19-13-10-17(6-7-17)11-5-4-8-18-12(11)9-14(13)20;13-9-7-12(3-4-12)8-2-1-5-14-10(8)6-11(9)15;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;;;;;/h3*1-7,10,17H,8-9,11-13H2,(H,24,29)(H,25,26,27);4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21);1-2,5,9H,3-4,6-7,13H2;1-5H,6H2,(H,14,15)(H,11,12,13);4*1H4;1H/t2*17-;;;;;;;;;/m10........./s1.
What are the key properties of 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride?
7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride has a molecular weight of 1970.79 g/mol, XLogP of 13.95, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-8-one;5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(7R)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;tert-butyl N-(8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl)carbamate;methane;hydrochloride is sourced from PubChem (CID 160954853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).