(3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C20H22Cl2N2O — CID 95852217

IUPAC(3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCc1ccc([C@]2(O)CC[C@H]3CN(Cc4cccc(Cl)c4Cl)C[C@H]32)nc1
InChIInChI=1S/C20H22Cl2N2O/c1-13-5-6-18(23-9-13)20(25)8-7-14-10-24(12-16(14)20)11-15-3-2-4-17(21)19(15)22/h2-6,9,14,16,25H,7-8,10-12H2,1H3/t14-,16+,20-/m0/s1
InChIKeyPNYICGJVVNJAHG-NBQZKYEYSA-N
MW377.32 g/mol
LogP4.43
Rot. Bonds3

About (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

(3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 95852217) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID95852217
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC Name(3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCc1ccc([C@]2(O)CC[C@H]3CN(Cc4cccc(Cl)c4Cl)C[C@H]32)nc1
InChIInChI=1S/C20H22Cl2N2O/c1-13-5-6-18(23-9-13)20(25)8-7-14-10-24(12-16(14)20)11-15-3-2-4-17(21)19(15)22/h2-6,9,14,16,25H,7-8,10-12H2,1H3/t14-,16+,20-/m0/s1
InChIKeyPNYICGJVVNJAHG-NBQZKYEYSA-N
XLogP4.43
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol with MolForge

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Related Compounds

(3aR,4R,6aS)-2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559212
(3aR,4R,6aS)-4-(5-methyl-2-pyridinyl)-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559202
(3aS,4S,6aR)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559152
(3aS,4S,6aR)-2-[(2,7-dimethoxyquinolin-3-yl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 175656864
(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559154
(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809540
2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 163996941
2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46958143
(3aS,4S,6aR)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92594361
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46953551
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
(3aR,4R,6aS)-2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95854931

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 95852217) is (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is Cc1ccc([C@]2(O)CC[C@H]3CN(Cc4cccc(Cl)c4Cl)C[C@H]32)nc1.
What is the InChIKey of (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is PNYICGJVVNJAHG-NBQZKYEYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c1-13-5-6-18(23-9-13)20(25)8-7-14-10-24(12-16(14)20)11-15-3-2-4-17(21)19(15)22/h2-6,9,14,16,25H,7-8,10-12H2,1H3/t14-,16+,20-/m0/s1.
What are the key properties of (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 377.32 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 95852217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).