(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H29N5O4 — CID 11885919

IUPAC(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)NC(C)C)c(=O)n2C3)cc1
InChIInChI=1S/C23H29N5O4/c1-14(2)24-22(30)26-19-8-9-20-16-10-15(12-28(20)21(19)29)11-27(13-16)23(31)25-17-4-6-18(32-3)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,25,31)(H2,24,26,30)/t15-,16+/m0/s1
InChIKeyJKJBVFZWGYZLCG-JKSUJKDBSA-N
MW439.52 g/mol
LogP3.04
Rot. Bonds4

About (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 11885919) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID11885919
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)NC(C)C)c(=O)n2C3)cc1
InChIInChI=1S/C23H29N5O4/c1-14(2)24-22(30)26-19-8-9-20-16-10-15(12-28(20)21(19)29)11-27(13-16)23(31)25-17-4-6-18(32-3)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,25,31)(H2,24,26,30)/t15-,16+/m0/s1
InChIKeyJKJBVFZWGYZLCG-JKSUJKDBSA-N
XLogP3.04
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162806835
N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 73133753
3-[(1R,9S)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
CID 11884553
1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea
CID 78454195
(1R,9S)-5-[(4-fluorobenzoyl)amino]-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162812434
2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid
CID 73133435
N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide
CID 7051360
1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 162808725
(1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7164733
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(4-methoxyphenyl)acetamide
CID 5005091
N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide
CID 7156245
N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3834687

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 11885919) is (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)NC(C)C)c(=O)n2C3)cc1.
What is the InChIKey of (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is JKJBVFZWGYZLCG-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-14(2)24-22(30)26-19-8-9-20-16-10-15(12-28(20)21(19)29)11-27(13-16)23(31)25-17-4-6-18(32-3)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,25,31)(H2,24,26,30)/t15-,16+/m0/s1.
What are the key properties of (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 11885919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).