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

C22H21N5O2 — CID 147706225

IUPAC5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C22H21N5O2/c28-18-12-16-15(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/h1-7,10,17H,8-9,11-13H2,(H,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyGTVGDLRKXNPUCI-KRWDZBQOSA-N
MW387.44 g/mol
LogP2.14
Rot. Bonds4

About 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-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 147706225) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID147706225
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name5-benzyl-N-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C22H21N5O2/c28-18-12-16-15(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/h1-7,10,17H,8-9,11-13H2,(H,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyGTVGDLRKXNPUCI-KRWDZBQOSA-N
XLogP2.14
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 147706225) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1CC2(CC2)c2cccnc2CC1=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is GTVGDLRKXNPUCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-18-12-16-15(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/h1-7,10,17H,8-9,11-13H2,(H,24,29)(H,25,26,27)/t17-/m0/s1.
What are the key properties of 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-[(7S)-8-oxospiro[7,9-dihydro-6H-cyclohepta[b]pyridine-5,1'-cyclopropane]-7-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147706225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).