(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one

C20H21ClN2O2 — CID 159097824

IUPAC(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(Cl)c(C)c3)ncc21
InChIInChI=1S/C20H21ClN2O2/c1-12(14-4-5-19(21)13(2)6-14)7-17(24)9-16-8-15-10-23-20(25-3)18(15)11-22-16/h4-6,8,11-12H,7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyKCWWBBJTRWBXLB-LBPRGKRZSA-N
MW356.85 g/mol
LogP4.26
Rot. Bonds5

About (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one

(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one (PubChem CID 159097824) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
PubChem CID159097824
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(Cl)c(C)c3)ncc21
InChIInChI=1S/C20H21ClN2O2/c1-12(14-4-5-19(21)13(2)6-14)7-17(24)9-16-8-15-10-23-20(25-3)18(15)11-22-16/h4-6,8,11-12H,7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyKCWWBBJTRWBXLB-LBPRGKRZSA-N
XLogP4.26
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942
(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 153206230
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 147623648
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824128
5-methoxy-1-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 158919288
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374518
(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 147938915
methyl 2-amino-2-(4-chloro-3-methylphenyl)acetate
CID 130059187
2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 147064037

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The IUPAC name of (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one (CID 159097824) is (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one.
What is the SMILES notation for (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The canonical SMILES for (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one is COC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(Cl)c(C)c3)ncc21.
What is the InChIKey of (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
The InChIKey is KCWWBBJTRWBXLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-12(14-4-5-19(21)13(2)6-14)7-17(24)9-16-8-15-10-23-20(25-3)18(15)11-22-16/h4-6,8,11-12H,7,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one?
(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one has a molecular weight of 356.85 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one is sourced from PubChem (CID 159097824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).