N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide

C29H36ClN5O3S — CID 5187071

About N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide

N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 5187071) has the molecular formula C29H36ClN5O3S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 5187071
• Molecular Formula: C29H36ClN5O3S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.22
• IUPAC Name: N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(c1cc(Cl)nc(SCc3cccc(C(=O)NCCCCCCN)c3)n1)CC2
• InChI: InChI=1S/C29H36ClN5O3S/c1-37-24-15-21-10-13-35(18-23(21)16-25(24)38-2)27-17-26(30)33-29(34-27)39-19-20-8-7-9-22(14-20)28(36)32-12-6-4-3-5-11-31/h7-9,14-17H,3-6,10-13,18-19,31H2,1-2H3,(H,32,36)
• InChIKey: LVCSIPSDPLSHBX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 5187071) is N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide is COc1cc2c(cc1OC)CN(c1cc(Cl)nc(SCc3cccc(C(=O)NCCCCCCN)c3)n1)CC2.

What is the InChIKey of N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is LVCSIPSDPLSHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3S/c1-37-24-15-21-10-13-35(18-23(21)16-25(24)38-2)27-17-26(30)33-29(34-27)39-19-20-8-7-9-22(14-20)28(36)32-12-6-4-3-5-11-31/h7-9,14-17H,3-6,10-13,18-19,31H2,1-2H3,(H,32,36).

What are the key properties of N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 570.16 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 5187071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).