1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea

C25H32N4O4 — CID 162812711

IUPAC1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)12-22(30)28-13-16-11-17(15-28)20-10-9-19(23(31)29(20)14-16)27-24(32)26-18-7-5-6-8-21(18)33-4/h5-10,16-17H,11-15H2,1-4H3,(H2,26,27,32)/t16-,17-/m1/s1
InChIKeyFPXWRPYVCZQYKS-IAGOWNOFSA-N
MW452.56 g/mol
LogP3.88
Rot. Bonds4

About 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea

1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea (PubChem CID 162812711) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea
PubChem CID162812711
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)12-22(30)28-13-16-11-17(15-28)20-10-9-19(23(31)29(20)14-16)27-24(32)26-18-7-5-6-8-21(18)33-4/h5-10,16-17H,11-15H2,1-4H3,(H2,26,27,32)/t16-,17-/m1/s1
InChIKeyFPXWRPYVCZQYKS-IAGOWNOFSA-N
XLogP3.88
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea with MolForge

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Related Compounds

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
1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 162810900
1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 7142715
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
1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 11885915
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
1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 162803534
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 3767258
N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
CID 162813850
1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 11886479
1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea
CID 11884550
2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
CID 73134217

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea (CID 162812711) is 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)CC(C)(C)C)C1.
What is the InChIKey of 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is FPXWRPYVCZQYKS-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-25(2,3)12-22(30)28-13-16-11-17(15-28)20-10-9-19(23(31)29(20)14-16)27-24(32)26-18-7-5-6-8-21(18)33-4/h5-10,16-17H,11-15H2,1-4H3,(H2,26,27,32)/t16-,17-/m1/s1.
What are the key properties of 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea?
1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 452.56 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 162812711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).