(1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25ClN4O — CID 169411919

IUPAC(1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3ccc(Cl)cn3)C2)c2cccc(=O)n21
InChIInChI=1S/C20H25ClN4O/c1-23(2)13-19-15-8-14(18-4-3-5-20(26)25(18)19)10-24(11-15)12-17-7-6-16(21)9-22-17/h3-7,9,14-15,19H,8,10-13H2,1-2H3/t14-,15+,19+/m1/s1
InChIKeyYAHBBTNZGKTEEO-VCBZYWHSSA-N
MW372.90 g/mol
LogP2.62
Rot. Bonds4

About (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 169411919) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID169411919
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name(1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3ccc(Cl)cn3)C2)c2cccc(=O)n21
InChIInChI=1S/C20H25ClN4O/c1-23(2)13-19-15-8-14(18-4-3-5-20(26)25(18)19)10-24(11-15)12-17-7-6-16(21)9-22-17/h3-7,9,14-15,19H,8,10-13H2,1-2H3/t14-,15+,19+/m1/s1
InChIKeyYAHBBTNZGKTEEO-VCBZYWHSSA-N
XLogP2.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169416355
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169412840
acetic acid;(1R,8R,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171339663
(1R,8S,9S)-11-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688574
(1R,8S,9S)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid
CID 164689317
N,N-dimethyl-3-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propane-1-sulfonamide
CID 164688597
(1R,8S,9S)-8-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695726
methyl 2-[[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 164695950
(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503241
methyl 2-[methyl-[(1S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carbonyl]amino]acetate
CID 171991764

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 169411919) is (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3ccc(Cl)cn3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YAHBBTNZGKTEEO-VCBZYWHSSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-23(2)13-19-15-8-14(18-4-3-5-20(26)25(18)19)10-24(11-15)12-17-7-6-16(21)9-22-17/h3-7,9,14-15,19H,8,10-13H2,1-2H3/t14-,15+,19+/m1/s1.
What are the key properties of (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 372.90 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 169411919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).