3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride

C25H27ClN4O4 — CID 52994432

IUPAC3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)Nc2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2)cc1OC.Cl
InChIInChI=1S/C25H26N4O4.ClH/c1-32-21-8-6-17(11-22(21)33-2)25(31)27-19-7-9-23(26-12-19)28-13-16-10-18(15-28)20-4-3-5-24(30)29(20)14-16;/h3-9,11-12,16,18H,10,13-15H2,1-2H3,(H,27,31);1H/t16-,18+;/m1./s1
InChIKeyDLEAOUPHEBEEJQ-CLRXKPRGSA-N
MW482.97 g/mol
LogP3.56
Rot. Bonds5

About 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride

3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride (PubChem CID 52994432) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride
PubChem CID52994432
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)Nc2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2)cc1OC.Cl
InChIInChI=1S/C25H26N4O4.ClH/c1-32-21-8-6-17(11-22(21)33-2)25(31)27-19-7-9-23(26-12-19)28-13-16-10-18(15-28)20-4-3-5-24(30)29(20)14-16;/h3-9,11-12,16,18H,10,13-15H2,1-2H3,(H,27,31);1H/t16-,18+;/m1./s1
InChIKeyDLEAOUPHEBEEJQ-CLRXKPRGSA-N
XLogP3.56
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride with MolForge

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Related Compounds

N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 71753396
2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
CID 163086005
3-methyl-N-[6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]butanamide
CID 99981907
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
N-[6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-pyridinyl]-3-phenylpropanamide
CID 75950222
N-[5-[(2-methoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
CID 5057311
N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
CID 93473808
3-nitro-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 92694977
N-(4-chlorophenyl)-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 3661264
N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 15993053
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 46371813
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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride?
The IUPAC name of 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride (CID 52994432) is 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride.
What is the SMILES notation for 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride?
The canonical SMILES for 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride is COc1ccc(C(=O)Nc2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2)cc1OC.Cl.
What is the InChIKey of 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride?
The InChIKey is DLEAOUPHEBEEJQ-CLRXKPRGSA-N. The full InChI is InChI=1S/C25H26N4O4.ClH/c1-32-21-8-6-17(11-22(21)33-2)25(31)27-19-7-9-23(26-12-19)28-13-16-10-18(15-28)20-4-3-5-24(30)29(20)14-16;/h3-9,11-12,16,18H,10,13-15H2,1-2H3,(H,27,31);1H/t16-,18+;/m1./s1.
What are the key properties of 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride?
3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride has a molecular weight of 482.97 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride is sourced from PubChem (CID 52994432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).