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

C21H22Cl2N2O3 — CID 153206230

IUPAC(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(Cl)c(Cl)c3)nc([C@H](C)O)c21
InChIInChI=1S/C21H22Cl2N2O3/c1-11(13-4-5-17(22)18(23)8-13)6-16(27)9-15-7-14-10-24-21(28-3)19(14)20(25-15)12(2)26/h4-5,7-8,11-12,26H,6,9-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyWKWHMXZLFTYDEU-RYUDHWBXSA-N
MW421.32 g/mol
LogP4.65
Rot. Bonds6

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

(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one (PubChem CID 153206230) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is (4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
PubChem CID153206230
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(Cl)c(Cl)c3)nc([C@H](C)O)c21
InChIInChI=1S/C21H22Cl2N2O3/c1-11(13-4-5-17(22)18(23)8-13)6-16(27)9-15-7-14-10-24-21(28-3)19(14)20(25-15)12(2)26/h4-5,7-8,11-12,26H,6,9-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyWKWHMXZLFTYDEU-RYUDHWBXSA-N
XLogP4.65
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 159097824
(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)-4-hydroxybutan-2-one
CID 101046383
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one
CID 116910574
3-(3,4-dichlorophenyl)-3-(4-methoxyphenoxy)propanoic acid
CID 122508296
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
CID 22975171

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The IUPAC name of (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) is (4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one.
What is the SMILES notation for (4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The canonical SMILES for (4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-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(Cl)c3)nc([C@H](C)O)c21.
What is the InChIKey of (4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
The InChIKey is WKWHMXZLFTYDEU-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-11(13-4-5-17(22)18(23)8-13)6-16(27)9-15-7-14-10-24-21(28-3)19(14)20(25-15)12(2)26/h4-5,7-8,11-12,26H,6,9-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one?
(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one has a molecular weight of 421.32 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one is sourced from PubChem (CID 153206230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).