2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol

C32H42N6S — CID 71072188

About 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol

2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol (PubChem CID 71072188) has the molecular formula C32H42N6S and a molecular weight of 542.80 g/mol. Its IUPAC name is 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol.

Molecular Properties

• Compound Name: 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol
• PubChem CID: 71072188
• Molecular Formula: C32H42N6S
• Molecular Weight: 542.80 g/mol
• Exact Mass: 542.32
• IUPAC Name: 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol
• SMILES: CC1(C)CN(CCCN2CCCCC2)Cc2cc(Nc3nccc4c3CCN(c3ncccc3S)C4)ccc21
• InChI: InChI=1S/C32H42N6S/c1-32(2)23-37(18-7-17-36-15-4-3-5-16-36)21-25-20-26(9-10-28(25)32)35-30-27-12-19-38(22-24(27)11-14-33-30)31-29(39)8-6-13-34-31/h6,8-11,13-14,20,39H,3-5,7,12,15-19,21-23H2,1-2H3,(H,33,35)
• InChIKey: HIBWZCUSLIIERO-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 47.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.80
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol?

The IUPAC name of 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol (CID 71072188) is 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol.

What is the SMILES notation for 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol?

The canonical SMILES for 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol is CC1(C)CN(CCCN2CCCCC2)Cc2cc(Nc3nccc4c3CCN(c3ncccc3S)C4)ccc21.

What is the InChIKey of 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol?

The InChIKey is HIBWZCUSLIIERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6S/c1-32(2)23-37(18-7-17-36-15-4-3-5-16-36)21-25-20-26(9-10-28(25)32)35-30-27-12-19-38(22-24(27)11-14-33-30)31-29(39)8-6-13-34-31/h6,8-11,13-14,20,39H,3-5,7,12,15-19,21-23H2,1-2H3,(H,33,35).

What are the key properties of 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol?

2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol has a molecular weight of 542.80 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4,4-dimethyl-2-(3-piperidin-1-ylpropyl)-1,3-dihydroisoquinolin-7-yl]amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]pyridine-3-thiol is sourced from PubChem (CID 71072188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).