(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

C25H28N4O2 — CID 95852224

IUPAC(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
SMILESCOc1ccc(-c2ncc(CN3C[C@@H]4CC[C@@](O)(c5ccc(C)cn5)[C@@H]4C3)cn2)cc1
InChIInChI=1S/C25H28N4O2/c1-17-3-8-23(26-11-17)25(30)10-9-20-15-29(16-22(20)25)14-18-12-27-24(28-13-18)19-4-6-21(31-2)7-5-19/h3-8,11-13,20,22,30H,9-10,14-16H2,1-2H3/t20-,22+,25-/m0/s1
InChIKeyXOQVJCGJNVPMHI-HOKHCIIBSA-N
MW416.53 g/mol
LogP3.59
Rot. Bonds5

About (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

(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 (PubChem CID 95852224) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95852224
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(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
SMILESCOc1ccc(-c2ncc(CN3C[C@@H]4CC[C@@](O)(c5ccc(C)cn5)[C@@H]4C3)cn2)cc1
InChIInChI=1S/C25H28N4O2/c1-17-3-8-23(26-11-17)25(30)10-9-20-15-29(16-22(20)25)14-18-12-27-24(28-13-18)19-4-6-21(31-2)7-5-19/h3-8,11-13,20,22,30H,9-10,14-16H2,1-2H3/t20-,22+,25-/m0/s1
InChIKeyXOQVJCGJNVPMHI-HOKHCIIBSA-N
XLogP3.59
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2ncc(CN3C[C@@H]4CC[C@@](O)(c5ccc(C)cn5)[C@@H]4C3)cn2)cc1.
What is the InChIKey of (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?
The InChIKey is XOQVJCGJNVPMHI-HOKHCIIBSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17-3-8-23(26-11-17)25(30)10-9-20-15-29(16-22(20)25)14-18-12-27-24(28-13-18)19-4-6-21(31-2)7-5-19/h3-8,11-13,20,22,30H,9-10,14-16H2,1-2H3/t20-,22+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95852224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).