(1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H29N3O4 — CID 7142848

IUPAC(1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NCc3ccc(OC)cc3)c(=O)n1C2
InChIInChI=1S/C23H29N3O4/c1-29-10-9-22(27)25-13-17-11-18(15-25)21-8-7-20(23(28)26(21)14-17)24-12-16-3-5-19(30-2)6-4-16/h3-8,17-18,24H,9-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyFSFUKHHVHSPYQF-ZWKOTPCHSA-N
MW411.50 g/mol
LogP2.45
Rot. Bonds7

About (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7142848) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7142848
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NCc3ccc(OC)cc3)c(=O)n1C2
InChIInChI=1S/C23H29N3O4/c1-29-10-9-22(27)25-13-17-11-18(15-25)21-8-7-20(23(28)26(21)14-17)24-12-16-3-5-19(30-2)6-4-16/h3-8,17-18,24H,9-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyFSFUKHHVHSPYQF-ZWKOTPCHSA-N
XLogP2.45
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7142845
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-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 74699980
[2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium
CID 11887519
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
(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-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 78441676
N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide
CID 7142740
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-[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-[(4-methoxyphenyl)methyl]-4-oxo-4-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
CID 131664993

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (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) is (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NCc3ccc(OC)cc3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FSFUKHHVHSPYQF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-29-10-9-22(27)25-13-17-11-18(15-25)21-8-7-20(23(28)26(21)14-17)24-12-16-3-5-19(30-2)6-4-16/h3-8,17-18,24H,9-15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 411.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[(4-methoxyphenyl)methylamino]-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7142848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).