(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

C24H23N5O — CID 172658538

IUPAC(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
SMILESO=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccnc3ccccc23)C1
InChIInChI=1S/C24H23N5O/c30-24-20(23-26-9-10-27-23)5-6-22-18-11-16(13-29(22)24)12-28(15-18)14-17-7-8-25-21-4-2-1-3-19(17)21/h1-10,16,18H,11-15H2,(H,26,27)/t16-,18+/m0/s1
InChIKeyASSOVUAJOQITRJ-FUHWJXTLSA-N
MW397.48 g/mol
LogP3.41
Rot. Bonds3

About (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

(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 (PubChem CID 172658538) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172658538
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name(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
SMILESO=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccnc3ccccc23)C1
InChIInChI=1S/C24H23N5O/c30-24-20(23-26-9-10-27-23)5-6-22-18-11-16(13-29(22)24)12-28(15-18)14-17-7-8-25-21-4-2-1-3-19(17)21/h1-10,16,18H,11-15H2,(H,26,27)/t16-,18+/m0/s1
InChIKeyASSOVUAJOQITRJ-FUHWJXTLSA-N
XLogP3.41
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccnc3ccccc23)C1.
What is the InChIKey of (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?
The InChIKey is ASSOVUAJOQITRJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H23N5O/c30-24-20(23-26-9-10-27-23)5-6-22-18-11-16(13-29(22)24)12-28(15-18)14-17-7-8-25-21-4-2-1-3-19(17)21/h1-10,16,18H,11-15H2,(H,26,27)/t16-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.48 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 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-(quinolin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172658538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).