(1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H22N4OS — CID 175644081

IUPAC(1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4cccnc4)cc(=O)n2C3)cs1
InChIInChI=1S/C21H22N4OS/c1-14-23-19(13-27-14)12-24-9-15-5-18(11-24)20-6-17(7-21(26)25(20)10-15)16-3-2-4-22-8-16/h2-4,6-8,13,15,18H,5,9-12H2,1H3/t15-,18+/m0/s1
InChIKeyKVIANYNUTYDHLC-MAUKXSAKSA-N
MW378.50 g/mol
LogP3.29
Rot. Bonds3

About (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175644081) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175644081
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4cccnc4)cc(=O)n2C3)cs1
InChIInChI=1S/C21H22N4OS/c1-14-23-19(13-27-14)12-24-9-15-5-18(11-24)20-6-17(7-21(26)25(20)10-15)16-3-2-4-22-8-16/h2-4,6-8,13,15,18H,5,9-12H2,1H3/t15-,18+/m0/s1
InChIKeyKVIANYNUTYDHLC-MAUKXSAKSA-N
XLogP3.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158
(1R,9S)-4-pyridin-3-yl-11-(2-pyridin-3-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643360
(1R,9S)-11-(2-imidazol-1-ylethyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645672
(1R,9S)-11-acetyl-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504729
methyl 5-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate
CID 175645789
(1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644168
(1R,9S)-4-pyridin-3-yl-11-(2-pyridin-3-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658864
(1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660057
(1R,9S)-11-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172668895
(1R,9S)-11-(2-aminopyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172665329
(1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172667291
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175644081) is (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4cccnc4)cc(=O)n2C3)cs1.
What is the InChIKey of (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KVIANYNUTYDHLC-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-23-19(13-27-14)12-24-9-15-5-18(11-24)20-6-17(7-21(26)25(20)10-15)16-3-2-4-22-8-16/h2-4,6-8,13,15,18H,5,9-12H2,1H3/t15-,18+/m0/s1.
What are the key properties of (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 378.50 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175644081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).