N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane

C33H42N4O3 — CID 160550746

About N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane

N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane (PubChem CID 160550746) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane
• PubChem CID: 160550746
• Molecular Formula: C33H42N4O3
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.33
• IUPAC Name: N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane
• SMILES: C.COC=Cc1cnc2c(ccn2Cc2ccc(OC)c(OC)c2)c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C
• InChI: InChI=1S/C32H38N4O3.CH4/c1-23-12-15-35(20-24-8-6-5-7-9-24)22-28(23)34-31-26(14-17-37-2)19-33-32-27(31)13-16-36(32)21-25-10-11-29(38-3)30(18-25)39-4;/h5-11,13-14,16-19,23,28H,12,15,20-22H2,1-4H3,(H,33,34);1H4/t23-,28+;/m1./s1
• InChIKey: QYAOGUIJNUUHIN-OIVRKFCVSA-N
• XLogP: 6.68
• TPSA: 60.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane?

The IUPAC name of N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane (CID 160550746) is N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane.

What is the SMILES notation for N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane?

The canonical SMILES for N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane is C.COC=Cc1cnc2c(ccn2Cc2ccc(OC)c(OC)c2)c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.

What is the InChIKey of N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane?

The InChIKey is QYAOGUIJNUUHIN-OIVRKFCVSA-N. The full InChI is InChI=1S/C32H38N4O3.CH4/c1-23-12-15-35(20-24-8-6-5-7-9-24)22-28(23)34-31-26(14-17-37-2)19-33-32-27(31)13-16-36(32)21-25-10-11-29(38-3)30(18-25)39-4;/h5-11,13-14,16-19,23,28H,12,15,20-22H2,1-4H3,(H,33,34);1H4/t23-,28+;/m1./s1.

What are the key properties of N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane?

N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane has a molecular weight of 542.72 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane is sourced from PubChem (CID 160550746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).