(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

C25H29N3O3 — CID 175656864

IUPAC(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
SMILESCOc1ccc2cc(CN3C[C@@H]4CC[C@@](O)(c5ccc(C)cn5)[C@@H]4C3)c(OC)nc2c1
InChIInChI=1S/C25H29N3O3/c1-16-4-7-23(26-12-16)25(29)9-8-18-13-28(15-21(18)25)14-19-10-17-5-6-20(30-2)11-22(17)27-24(19)31-3/h4-7,10-12,18,21,29H,8-9,13-15H2,1-3H3/t18-,21+,25-/m0/s1
InChIKeyKYIHIPBAFPMBSP-HCYUJWNOSA-N
MW419.53 g/mol
LogP3.69
Rot. Bonds5

About (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

(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 (PubChem CID 175656864) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175656864
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(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
SMILESCOc1ccc2cc(CN3C[C@@H]4CC[C@@](O)(c5ccc(C)cn5)[C@@H]4C3)c(OC)nc2c1
InChIInChI=1S/C25H29N3O3/c1-16-4-7-23(26-12-16)25(29)9-8-18-13-28(15-21(18)25)14-19-10-17-5-6-20(30-2)11-22(17)27-24(19)31-3/h4-7,10-12,18,21,29H,8-9,13-15H2,1-3H3/t18-,21+,25-/m0/s1
InChIKeyKYIHIPBAFPMBSP-HCYUJWNOSA-N
XLogP3.69
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc(CN3C[C@@H]4CC[C@@](O)(c5ccc(C)cn5)[C@@H]4C3)c(OC)nc2c1.
What is the InChIKey of (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?
The InChIKey is KYIHIPBAFPMBSP-HCYUJWNOSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-4-7-23(26-12-16)25(29)9-8-18-13-28(15-21(18)25)14-19-10-17-5-6-20(30-2)11-22(17)27-24(19)31-3/h4-7,10-12,18,21,29H,8-9,13-15H2,1-3H3/t18-,21+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.53 g/mol, XLogP of 3.69, 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-[(2,7-dimethoxyquinolin-3-yl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 175656864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).