8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid

C93H124N10O17 — CID 159327013

IUPAC8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid
SMILESCC(=O)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O.CC(C)(C)OC(=O)NCC1(CO)CCC1.CCOC(=O)c1cc2ccc(C(C)=O)cc2n1CC1(CN)CCC1.CCOC(=O)c1cc2ccc(C(C)=O)cc2n1CC1(CNC(=O)OC(C)(C)C)CCC1.NCC1(CO)CCC1.O=C(O)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O
InChIInChI=1S/C24H32N2O5.C19H24N2O3.C17H18N2O2.C16H16N2O3.C11H21NO3.C6H13NO/c1-6-30-21(28)20-13-18-9-8-17(16(2)27)12-19(18)26(20)15-24(10-7-11-24)14-25-22(29)31-23(3,4)5;1-3-24-18(23)17-10-15-6-5-14(13(2)22)9-16(15)21(17)12-19(11-20)7-4-8-19;1-11(20)12-3-4-13-8-15-16(21)18-9-17(5-2-6-17)10-19(15)14(13)7-12;19-14-13-6-10-2-3-11(15(20)21)7-12(10)18(13)9-16(8-17-14)4-1-5-16;1-10(2,3)15-9(14)12-7-11(8-13)5-4-6-11;7-4-6(5-8)2-1-3-6/h8-9,12-13H,6-7,10-11,14-15H2,1-5H3,(H,25,29);5-6,9-10H,3-4,7-8,11-12,20H2,1-2H3;3-4,7-8H,2,5-6,9-10H2,1H3,(H,18,21);2-3,6-7H,1,4-5,8-9H2,(H,17,19)(H,20,21);13H,4-8H2,1-3H3,(H,12,14);8H,1-5,7H2
InChIKeyLEMKKGJWHZDVPA-UHFFFAOYSA-N
MW1654.07 g/mol
LogP14.66
Rot. Bonds20

About 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid

8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid (PubChem CID 159327013) has the molecular formula C93H124N10O17 and a molecular weight of 1654.07 g/mol. Its IUPAC name is 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid.

Molecular Properties

Compound Name8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid
PubChem CID159327013
Molecular FormulaC93H124N10O17
Molecular Weight1654.07 g/mol
Exact Mass1652.91
IUPAC Name8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid
SMILESCC(=O)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O.CC(C)(C)OC(=O)NCC1(CO)CCC1.CCOC(=O)c1cc2ccc(C(C)=O)cc2n1CC1(CN)CCC1.CCOC(=O)c1cc2ccc(C(C)=O)cc2n1CC1(CNC(=O)OC(C)(C)C)CCC1.NCC1(CO)CCC1.O=C(O)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O
InChIInChI=1S/C24H32N2O5.C19H24N2O3.C17H18N2O2.C16H16N2O3.C11H21NO3.C6H13NO/c1-6-30-21(28)20-13-18-9-8-17(16(2)27)12-19(18)26(20)15-24(10-7-11-24)14-25-22(29)31-23(3,4)5;1-3-24-18(23)17-10-15-6-5-14(13(2)22)9-16(15)21(17)12-19(11-20)7-4-8-19;1-11(20)12-3-4-13-8-15-16(21)18-9-17(5-2-6-17)10-19(15)14(13)7-12;19-14-13-6-10-2-3-11(15(20)21)7-12(10)18(13)9-16(8-17-14)4-1-5-16;1-10(2,3)15-9(14)12-7-11(8-13)5-4-6-11;7-4-6(5-8)2-1-3-6/h8-9,12-13H,6-7,10-11,14-15H2,1-5H3,(H,25,29);5-6,9-10H,3-4,7-8,11-12,20H2,1-2H3;3-4,7-8H,2,5-6,9-10H2,1H3,(H,18,21);2-3,6-7H,1,4-5,8-9H2,(H,17,19)(H,20,21);13H,4-8H2,1-3H3,(H,12,14);8H,1-5,7H2
InChIKeyLEMKKGJWHZDVPA-UHFFFAOYSA-N
XLogP14.66
TPSA388.19 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001654.07
LogP ≤ 514.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid?
The IUPAC name of 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid (CID 159327013) is 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid.
What is the SMILES notation for 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid?
The canonical SMILES for 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid is CC(=O)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O.CC(C)(C)OC(=O)NCC1(CO)CCC1.CCOC(=O)c1cc2ccc(C(C)=O)cc2n1CC1(CN)CCC1.CCOC(=O)c1cc2ccc(C(C)=O)cc2n1CC1(CNC(=O)OC(C)(C)C)CCC1.NCC1(CO)CCC1.O=C(O)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O.
What is the InChIKey of 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid?
The InChIKey is LEMKKGJWHZDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5.C19H24N2O3.C17H18N2O2.C16H16N2O3.C11H21NO3.C6H13NO/c1-6-30-21(28)20-13-18-9-8-17(16(2)27)12-19(18)26(20)15-24(10-7-11-24)14-25-22(29)31-23(3,4)5;1-3-24-18(23)17-10-15-6-5-14(13(2)22)9-16(15)21(17)12-19(11-20)7-4-8-19;1-11(20)12-3-4-13-8-15-16(21)18-9-17(5-2-6-17)10-19(15)14(13)7-12;19-14-13-6-10-2-3-11(15(20)21)7-12(10)18(13)9-16(8-17-14)4-1-5-16;1-10(2,3)15-9(14)12-7-11(8-13)5-4-6-11;7-4-6(5-8)2-1-3-6/h8-9,12-13H,6-7,10-11,14-15H2,1-5H3,(H,25,29);5-6,9-10H,3-4,7-8,11-12,20H2,1-2H3;3-4,7-8H,2,5-6,9-10H2,1H3,(H,18,21);2-3,6-7H,1,4-5,8-9H2,(H,17,19)(H,20,21);13H,4-8H2,1-3H3,(H,12,14);8H,1-5,7H2.
What are the key properties of 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid?
8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid has a molecular weight of 1654.07 g/mol, XLogP of 14.66, 20 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetylspiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-1-one;[1-(aminomethyl)cyclobutyl]methanol;tert-butyl N-[[1-(hydroxymethyl)cyclobutyl]methyl]carbamate;ethyl 6-acetyl-1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2-carboxylate;ethyl 6-acetyl-1-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]methyl]indole-2-carboxylate;1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,1'-cyclobutane]-8-carboxylic acid is sourced from PubChem (CID 159327013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).