[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone

C26H34N4O — CID 92560971

IUPAC[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
SMILESCc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccnc(C)n4)C[C@H]23)c1
InChIInChI=1S/C26H34N4O/c1-18-6-5-9-21(14-18)23-17-30(26(31)20-7-3-4-8-20)25-11-13-29(16-24(23)25)15-22-10-12-27-19(2)28-22/h5-6,9-10,12,14,20,23-25H,3-4,7-8,11,13,15-17H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyUDDNSFXTJTVFTP-UBFVSLLYSA-N
MW418.59 g/mol
LogP4.10
Rot. Bonds4

About [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone

[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone (PubChem CID 92560971) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
PubChem CID92560971
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
SMILESCc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccnc(C)n4)C[C@H]23)c1
InChIInChI=1S/C26H34N4O/c1-18-6-5-9-21(14-18)23-17-30(26(31)20-7-3-4-8-20)25-11-13-29(16-24(23)25)15-22-10-12-27-19(2)28-22/h5-6,9-10,12,14,20,23-25H,3-4,7-8,11,13,15-17H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyUDDNSFXTJTVFTP-UBFVSLLYSA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone (CID 92560971) is [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone is Cc1cccc([C@H]2CN(C(=O)C3CCCC3)[C@@H]3CCN(Cc4ccnc(C)n4)C[C@H]23)c1.
What is the InChIKey of [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone?
The InChIKey is UDDNSFXTJTVFTP-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H34N4O/c1-18-6-5-9-21(14-18)23-17-30(26(31)20-7-3-4-8-20)25-11-13-29(16-24(23)25)15-22-10-12-27-19(2)28-22/h5-6,9-10,12,14,20,23-25H,3-4,7-8,11,13,15-17H2,1-2H3/t23-,24-,25-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone?
[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone has a molecular weight of 418.59 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 92560971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).