(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C24H28N4O4 — CID 95852268

IUPAC(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccc5cccc(OC)c5n4)C[C@H]32)c(OC)n1
InChIInChI=1S/C24H28N4O4/c1-30-20-6-4-5-15-7-8-17(26-21(15)20)13-28-12-16-9-10-24(29,19(16)14-28)18-11-25-23(32-3)27-22(18)31-2/h4-8,11,16,19,29H,9-10,12-14H2,1-3H3/t16-,19+,24+/m0/s1
InChIKeyVTCKGHSLEQDNNX-LSRZYVKLSA-N
MW436.51 g/mol
LogP2.78
Rot. Bonds6

About (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 95852268) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID95852268
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccc5cccc(OC)c5n4)C[C@H]32)c(OC)n1
InChIInChI=1S/C24H28N4O4/c1-30-20-6-4-5-15-7-8-17(26-21(15)20)13-28-12-16-9-10-24(29,19(16)14-28)18-11-25-23(32-3)27-22(18)31-2/h4-8,11,16,19,29H,9-10,12-14H2,1-3H3/t16-,19+,24+/m0/s1
InChIKeyVTCKGHSLEQDNNX-LSRZYVKLSA-N
XLogP2.78
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-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)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 95852268) is (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is COc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccc5cccc(OC)c5n4)C[C@H]32)c(OC)n1.
What is the InChIKey of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is VTCKGHSLEQDNNX-LSRZYVKLSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-30-20-6-4-5-15-7-8-17(26-21(15)20)13-28-12-16-9-10-24(29,19(16)14-28)18-11-25-23(32-3)27-22(18)31-2/h4-8,11,16,19,29H,9-10,12-14H2,1-3H3/t16-,19+,24+/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 436.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(8-methoxyquinolin-2-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 95852268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).