21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

C32H31N5O3 — CID 171153065

IUPAC21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CC5CC(C4)c4cccc(=O)n4C5)c4ccccc34)C21
InChIInChI=1S/C32H31N5O3/c1-33-26-9-4-3-8-24(26)32(40)35-14-13-23-22-7-2-5-10-27(22)37(30(23)31(33)35)19-29(39)34-16-20-15-21(18-34)25-11-6-12-28(38)36(25)17-20/h2-12,20-21,31H,13-19H2,1H3
InChIKeyVOWFASZTQGXZPV-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.60
Rot. Bonds2

About 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (PubChem CID 171153065) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID171153065
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CC5CC(C4)c4cccc(=O)n4C5)c4ccccc34)C21
InChIInChI=1S/C32H31N5O3/c1-33-26-9-4-3-8-24(26)32(40)35-14-13-23-22-7-2-5-10-27(22)37(30(23)31(33)35)19-29(39)34-16-20-15-21(18-34)25-11-6-12-28(38)36(25)17-20/h2-12,20-21,31H,13-19H2,1H3
InChIKeyVOWFASZTQGXZPV-UHFFFAOYSA-N
XLogP3.60
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one with MolForge

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Related Compounds

3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid
CID 124873420
N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
CID 163081232
(1R,9R)-11-[2-(2-phenylindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163025520
N-(furan-2-ylmethyl)-3-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanamide
CID 91637001
(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 75366512
1,1-dioxo-2-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,2-benzothiazol-3-one
CID 7097098
1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione
CID 3769419
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128960
(1S,9R)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 110207482
(1R,9S)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124938969
(1R,9S)-11-[2-[(2R)-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939367

Frequently Asked Questions

What is the IUPAC name of 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The IUPAC name of 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (CID 171153065) is 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.
What is the SMILES notation for 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The canonical SMILES for 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N4CC5CC(C4)c4cccc(=O)n4C5)c4ccccc34)C21.
What is the InChIKey of 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The InChIKey is VOWFASZTQGXZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-33-26-9-4-3-8-24(26)32(40)35-14-13-23-22-7-2-5-10-27(22)37(30(23)31(33)35)19-29(39)34-16-20-15-21(18-34)25-11-6-12-28(38)36(25)17-20/h2-12,20-21,31H,13-19H2,1H3.
What are the key properties of 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one has a molecular weight of 533.63 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is sourced from PubChem (CID 171153065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).