N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane

C31H54N4O — CID 145015056

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane (PubChem CID 145015056) has the molecular formula C31H54N4O and a molecular weight of 498.80 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane
• PubChem CID: 145015056
• Molecular Formula: C31H54N4O
• Molecular Weight: 498.80 g/mol
• Exact Mass: 498.43
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane
• SMILES: CC(CNC(=O)c1ccnc(NC(C)C)c1)CN1CCc2ccccc2C1.CCC.CCC.CCC
• InChI: InChI=1S/C22H30N4O.3C3H8/c1-16(2)25-21-12-19(8-10-23-21)22(27)24-13-17(3)14-26-11-9-18-6-4-5-7-20(18)15-26;3*1-3-2/h4-8,10,12,16-17H,9,11,13-15H2,1-3H3,(H,23,25)(H,24,27);3*3H2,1-2H3
• InChIKey: UFZDXWNAODGDAU-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.80
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane (CID 145015056) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane is CC(CNC(=O)c1ccnc(NC(C)C)c1)CN1CCc2ccccc2C1.CCC.CCC.CCC.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane?

The InChIKey is UFZDXWNAODGDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.3C3H8/c1-16(2)25-21-12-19(8-10-23-21)22(27)24-13-17(3)14-26-11-9-18-6-4-5-7-20(18)15-26;3*1-3-2/h4-8,10,12,16-17H,9,11,13-15H2,1-3H3,(H,23,25)(H,24,27);3*3H2,1-2H3.

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane has a molecular weight of 498.80 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane is sourced from PubChem (CID 145015056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).