(1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H28N4O5 — CID 162806835

IUPAC(1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOCCC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)Nc2ccc(OC)cc2)C1
InChIInChI=1S/C23H28N4O5/c1-31-10-9-21(28)25-19-7-8-20-16-11-15(13-27(20)22(19)29)12-26(14-16)23(30)24-17-3-5-18(32-2)6-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,24,30)(H,25,28)/t15-,16-/m1/s1
InChIKeyURAGIBXYVSCKMS-HZPDHXFCSA-N
MW440.50 g/mol
LogP2.48
Rot. Bonds6

About (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 162806835) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID162806835
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOCCC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)Nc2ccc(OC)cc2)C1
InChIInChI=1S/C23H28N4O5/c1-31-10-9-21(28)25-19-7-8-20-16-11-15(13-27(20)22(19)29)12-26(14-16)23(30)24-17-3-5-18(32-2)6-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,24,30)(H,25,28)/t15-,16-/m1/s1
InChIKeyURAGIBXYVSCKMS-HZPDHXFCSA-N
XLogP2.48
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(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
3-methoxy-N-[6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide
CID 73134133
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
(1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7142848
4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 78441677
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
(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
N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide
CID 73133501
N-[4-[[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
CID 73132482
N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 74699980
N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 162813366

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (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) is (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COCCC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)Nc2ccc(OC)cc2)C1.
What is the InChIKey of (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is URAGIBXYVSCKMS-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-31-10-9-21(28)25-19-7-8-20-16-11-15(13-27(20)22(19)29)12-26(14-16)23(30)24-17-3-5-18(32-2)6-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,24,30)(H,25,28)/t15-,16-/m1/s1.
What are the key properties of (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 162806835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).