3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide

C32H36N4O6 — CID 5185310

IUPAC3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(=O)N3CCCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC
InChIInChI=1S/C32H36N4O6/c1-40-27-15-22(16-28(41-2)30(27)42-3)31(38)33-24-14-21(32(39)34-11-4-5-12-34)9-10-26(24)35-17-20-13-23(19-35)25-7-6-8-29(37)36(25)18-20/h6-10,14-16,20,23H,4-5,11-13,17-19H2,1-3H3,(H,33,38)
InChIKeyYWCZDRZHKNQJHN-UHFFFAOYSA-N
MW572.66 g/mol
LogP3.99
Rot. Bonds7

About 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide

3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 5185310) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide
PubChem CID5185310
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(=O)N3CCCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC
InChIInChI=1S/C32H36N4O6/c1-40-27-15-22(16-28(41-2)30(27)42-3)31(38)33-24-14-21(32(39)34-11-4-5-12-34)9-10-26(24)35-17-20-13-23(19-35)25-7-6-8-29(37)36(25)18-20/h6-10,14-16,20,23H,4-5,11-13,17-19H2,1-3H3,(H,33,38)
InChIKeyYWCZDRZHKNQJHN-UHFFFAOYSA-N
XLogP3.99
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide with MolForge

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Related Compounds

N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 46370887
N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide
CID 98238403
4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
CID 94850737
4-methoxy-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
CID 3702111
4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
CID 15995440
N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 15995914
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide
CID 23853655
N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide
CID 6616600
3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 98350979
N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 99692564
(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40817459
2-bromo-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
CID 46371111

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 5185310) is 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide is COc1cc(C(=O)Nc2cc(C(=O)N3CCCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The InChIKey is YWCZDRZHKNQJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-40-27-15-22(16-28(41-2)30(27)42-3)31(38)33-24-14-21(32(39)34-11-4-5-12-34)9-10-26(24)35-17-20-13-23(19-35)25-7-6-8-29(37)36(25)18-20/h6-10,14-16,20,23H,4-5,11-13,17-19H2,1-3H3,(H,33,38).
What are the key properties of 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide?
3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 572.66 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 5185310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).