11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H32N4O2 — CID 78441764

IUPAC11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)(C)CC(=O)N1CC2CC(C1)c1ccc(NCc3cnc4ccccc4c3)c(=O)n1C2
InChIInChI=1S/C27H32N4O2/c1-27(2,3)12-25(32)30-15-19-11-21(17-30)24-9-8-23(26(33)31(24)16-19)29-14-18-10-20-6-4-5-7-22(20)28-13-18/h4-10,13,19,21,29H,11-12,14-17H2,1-3H3
InChIKeyGKFSCCDKUNCWRA-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.39
Rot. Bonds4

About 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78441764) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID78441764
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)(C)CC(=O)N1CC2CC(C1)c1ccc(NCc3cnc4ccccc4c3)c(=O)n1C2
InChIInChI=1S/C27H32N4O2/c1-27(2,3)12-25(32)30-15-19-11-21(17-30)24-9-8-23(26(33)31(24)16-19)29-14-18-10-20-6-4-5-7-22(20)28-13-18/h4-10,13,19,21,29H,11-12,14-17H2,1-3H3
InChIKeyGKFSCCDKUNCWRA-UHFFFAOYSA-N
XLogP4.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73131073
(1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7142845
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
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
2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 74505511
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
(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
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
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide
CID 78441715
N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 163069772
(1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166631804
5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78522812

Frequently Asked Questions

What is the IUPAC name of 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78441764) is 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)(C)CC(=O)N1CC2CC(C1)c1ccc(NCc3cnc4ccccc4c3)c(=O)n1C2.
What is the InChIKey of 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GKFSCCDKUNCWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-27(2,3)12-25(32)30-15-19-11-21(17-30)24-9-8-23(26(33)31(24)16-19)29-14-18-10-20-6-4-5-7-22(20)28-13-18/h4-10,13,19,21,29H,11-12,14-17H2,1-3H3.
What are the key properties of 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 444.58 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,3-dimethylbutanoyl)-5-(quinolin-3-ylmethylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78441764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).