N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide

C30H39N5O — CID 50827478

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide (PubChem CID 50827478) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide
• PubChem CID: 50827478
• Molecular Formula: C30H39N5O
• Molecular Weight: 485.68 g/mol
• Exact Mass: 485.32
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCCCN2CCc3ccccc3C2)c(C)n1-c1ccc(N2CCC(C)CC2)nc1
• InChI: InChI=1S/C30H39N5O/c1-22-11-17-34(18-12-22)29-10-9-27(20-32-29)35-23(2)19-28(24(35)3)30(36)31-14-6-15-33-16-13-25-7-4-5-8-26(25)21-33/h4-5,7-10,19-20,22H,6,11-18,21H2,1-3H3,(H,31,36)
• InChIKey: UHLQWLCRSBKXEF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide (CID 50827478) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCCCN2CCc3ccccc3C2)c(C)n1-c1ccc(N2CCC(C)CC2)nc1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide?

The InChIKey is UHLQWLCRSBKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O/c1-22-11-17-34(18-12-22)29-10-9-27(20-32-29)35-23(2)19-28(24(35)3)30(36)31-14-6-15-33-16-13-25-7-4-5-8-26(25)21-33/h4-5,7-10,19-20,22H,6,11-18,21H2,1-3H3,(H,31,36).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide has a molecular weight of 485.68 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethyl-1-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide is sourced from PubChem (CID 50827478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).