(1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H23N5O2 — CID 172671458

IUPAC(1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)[nH]c2ccccc12
InChIInChI=1S/C24H23N5O2/c30-22-10-17(27-20-4-2-1-3-18(20)22)14-28-11-15-9-16(13-28)21-6-5-19(23-25-7-8-26-23)24(31)29(21)12-15/h1-8,10,15-16H,9,11-14H2,(H,25,26)(H,27,30)/t15-,16+/m0/s1
InChIKeyDMENHJCZROGHCX-JKSUJKDBSA-N
MW413.48 g/mol
LogP2.70
Rot. Bonds3

About (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172671458) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172671458
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name(1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)[nH]c2ccccc12
InChIInChI=1S/C24H23N5O2/c30-22-10-17(27-20-4-2-1-3-18(20)22)14-28-11-15-9-16(13-28)21-6-5-19(23-25-7-8-26-23)24(31)29(21)12-15/h1-8,10,15-16H,9,11-14H2,(H,25,26)(H,27,30)/t15-,16+/m0/s1
InChIKeyDMENHJCZROGHCX-JKSUJKDBSA-N
XLogP2.70
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-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-(1H-imidazol-2-yl)-11-(quinolin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658538
(1R,9S)-5-(1H-imidazol-2-yl)-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673028
(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655383
(1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658589
(1R,9S)-5-pyridin-3-yl-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533470
(1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643551
(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533537
2-[[4-(6-methyl-3-pyridinyl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 166334205
(1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172669857
(1R,9S)-5-(azepane-1-carbonyl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640494
3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 40533517
5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693695

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172671458) is (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)[nH]c2ccccc12.
What is the InChIKey of (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DMENHJCZROGHCX-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H23N5O2/c30-22-10-17(27-20-4-2-1-3-18(20)22)14-28-11-15-9-16(13-28)21-6-5-19(23-25-7-8-26-23)24(31)29(21)12-15/h1-8,10,15-16H,9,11-14H2,(H,25,26)(H,27,30)/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 413.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172671458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).