(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

C24H26N4O2 — CID 92559202

IUPAC(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
SMILESCc1ccc([C@@]2(O)CC[C@@H]3CN(Cc4ccc(Oc5ncccn5)cc4)C[C@@H]32)nc1
InChIInChI=1S/C24H26N4O2/c1-17-3-8-22(27-13-17)24(29)10-9-19-15-28(16-21(19)24)14-18-4-6-20(7-5-18)30-23-25-11-2-12-26-23/h2-8,11-13,19,21,29H,9-10,14-16H2,1H3/t19-,21+,24-/m1/s1
InChIKeyUPOAEJFTPMJDBD-NHCICSSKSA-N
MW402.50 g/mol
LogP3.70
Rot. Bonds5

About (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

(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 (PubChem CID 92559202) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92559202
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(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
SMILESCc1ccc([C@@]2(O)CC[C@@H]3CN(Cc4ccc(Oc5ncccn5)cc4)C[C@@H]32)nc1
InChIInChI=1S/C24H26N4O2/c1-17-3-8-22(27-13-17)24(29)10-9-19-15-28(16-21(19)24)14-18-4-6-20(7-5-18)30-23-25-11-2-12-26-23/h2-8,11-13,19,21,29H,9-10,14-16H2,1H3/t19-,21+,24-/m1/s1
InChIKeyUPOAEJFTPMJDBD-NHCICSSKSA-N
XLogP3.70
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3aS,4S,6aR)-2-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852224
(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
(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
(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
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
(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
(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
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
(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92559130
(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-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46958143

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@@]2(O)CC[C@@H]3CN(Cc4ccc(Oc5ncccn5)cc4)C[C@@H]32)nc1.
What is the InChIKey of (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?
The InChIKey is UPOAEJFTPMJDBD-NHCICSSKSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-17-3-8-22(27-13-17)24(29)10-9-19-15-28(16-21(19)24)14-18-4-6-20(7-5-18)30-23-25-11-2-12-26-23/h2-8,11-13,19,21,29H,9-10,14-16H2,1H3/t19-,21+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92559202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).