2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C22H28N2O2 — CID 46958143

IUPAC2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1ccc(C)cc1CN1CC2CCC(O)(c3ncccc3C)C2C1
InChIInChI=1S/C22H28N2O2/c1-15-6-7-20(26-3)18(11-15)13-24-12-17-8-9-22(25,19(17)14-24)21-16(2)5-4-10-23-21/h4-7,10-11,17,19,25H,8-9,12-14H2,1-3H3
InChIKeyVITLRXRNPGWSJZ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.44
Rot. Bonds4

About 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 46958143) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID46958143
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOc1ccc(C)cc1CN1CC2CCC(O)(c3ncccc3C)C2C1
InChIInChI=1S/C22H28N2O2/c1-15-6-7-20(26-3)18(11-15)13-24-12-17-8-9-22(25,19(17)14-24)21-16(2)5-4-10-23-21/h4-7,10-11,17,19,25H,8-9,12-14H2,1-3H3
InChIKeyVITLRXRNPGWSJZ-UHFFFAOYSA-N
XLogP3.44
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 46958143) is 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is COc1ccc(C)cc1CN1CC2CCC(O)(c3ncccc3C)C2C1.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is VITLRXRNPGWSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15-6-7-20(26-3)18(11-15)13-24-12-17-8-9-22(25,19(17)14-24)21-16(2)5-4-10-23-21/h4-7,10-11,17,19,25H,8-9,12-14H2,1-3H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 352.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 46958143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).