(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

C21H24N2O4 — CID 92594361

IUPAC(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
SMILESCOc1cc2c(cc1CN1C[C@@H]3CC[C@@](O)(c4ccccn4)[C@@H]3C1)OCO2
InChIInChI=1S/C21H24N2O4/c1-25-17-9-19-18(26-13-27-19)8-15(17)11-23-10-14-5-6-21(24,16(14)12-23)20-4-2-3-7-22-20/h2-4,7-9,14,16,24H,5-6,10-13H2,1H3/t14-,16+,21-/m0/s1
InChIKeyDSRKKQKRXXICQH-PXARDIRTSA-N
MW368.43 g/mol
LogP2.55
Rot. Bonds4

About (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

(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 (PubChem CID 92594361) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92594361
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(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
SMILESCOc1cc2c(cc1CN1C[C@@H]3CC[C@@](O)(c4ccccn4)[C@@H]3C1)OCO2
InChIInChI=1S/C21H24N2O4/c1-25-17-9-19-18(26-13-27-19)8-15(17)11-23-10-14-5-6-21(24,16(14)12-23)20-4-2-3-7-22-20/h2-4,7-9,14,16,24H,5-6,10-13H2,1H3/t14-,16+,21-/m0/s1
InChIKeyDSRKKQKRXXICQH-PXARDIRTSA-N
XLogP2.55
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1CN1C[C@@H]3CC[C@@](O)(c4ccccn4)[C@@H]3C1)OCO2.
What is the InChIKey of (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?
The InChIKey is DSRKKQKRXXICQH-PXARDIRTSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-25-17-9-19-18(26-13-27-19)8-15(17)11-23-10-14-5-6-21(24,16(14)12-23)20-4-2-3-7-22-20/h2-4,7-9,14,16,24H,5-6,10-13H2,1H3/t14-,16+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92594361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).