3-(2,4-dimethoxyphenyl)-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

C27H28N4O4 — CID 162980174

IUPAC3-(2,4-dimethoxyphenyl)-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
SMILESCOc1ccc(C=CC(=O)Nc2ccc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2)c(OC)c1
InChIInChI=1S/C27H28N4O4/c1-34-22-9-6-19(24(13-22)35-2)7-11-26(32)29-21-8-10-25(28-14-21)30-15-18-12-20(17-30)23-4-3-5-27(33)31(23)16-18/h3-11,13-14,18,20H,12,15-17H2,1-2H3,(H,29,32)/t18-,20-/m0/s1
InChIKeyVLJZAEXJTYCJCM-ICSRJNTNSA-N
MW472.55 g/mol
LogP3.54
Rot. Bonds6

About 3-(2,4-dimethoxyphenyl)-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

3-(2,4-dimethoxyphenyl)-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 (PubChem CID 162980174) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-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.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-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
PubChem CID162980174
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-(2,4-dimethoxyphenyl)-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
SMILESCOc1ccc(C=CC(=O)Nc2ccc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2)c(OC)c1
InChIInChI=1S/C27H28N4O4/c1-34-22-9-6-19(24(13-22)35-2)7-11-26(32)29-21-8-10-25(28-14-21)30-15-18-12-20(17-30)23-4-3-5-27(33)31(23)16-18/h3-11,13-14,18,20H,12,15-17H2,1-2H3,(H,29,32)/t18-,20-/m0/s1
InChIKeyVLJZAEXJTYCJCM-ICSRJNTNSA-N
XLogP3.54
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2,4-dimethoxyphenyl)-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 with MolForge

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Related Compounds

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
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
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
(E)-3-(3-methoxyphenyl)-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 28923789
(1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162984316
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
(E)-N-(2,3-dihydro-1H-inden-5-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 7749728
N-(4-cyanophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3516334
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 732712
3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 29331459
3-[(2-bromo-5-methoxybenzoyl)amino]-N-(6-methyl-2-pyridinyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 15995441

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-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?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-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 162980174) is 3-(2,4-dimethoxyphenyl)-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.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-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?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-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 is COc1ccc(C=CC(=O)Nc2ccc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-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?
The InChIKey is VLJZAEXJTYCJCM-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-34-22-9-6-19(24(13-22)35-2)7-11-26(32)29-21-8-10-25(28-14-21)30-15-18-12-20(17-30)23-4-3-5-27(33)31(23)16-18/h3-11,13-14,18,20H,12,15-17H2,1-2H3,(H,29,32)/t18-,20-/m0/s1.
What are the key properties of 3-(2,4-dimethoxyphenyl)-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?
3-(2,4-dimethoxyphenyl)-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 has a molecular weight of 472.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-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 is sourced from PubChem (CID 162980174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).