5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline

C30H32N5O6S- — CID 69313553

About 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline

5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline (PubChem CID 69313553) has the molecular formula C30H32N5O6S- and a molecular weight of 590.68 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline.

Molecular Properties

• Compound Name: 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline
• PubChem CID: 69313553
• Molecular Formula: C30H32N5O6S-
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.21
• IUPAC Name: 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline
• SMILES: CC(C)(C)OC(=O)N(CCCc1ccc([N+](=O)[O-])cc1)CCN(c1cc(-c2cccnc2)cc2cnccc12)S(=O)[O-]
• InChI: InChI=1S/C30H33N5O6S/c1-30(2,3)41-29(36)33(15-5-6-22-8-10-26(11-9-22)35(37)38)16-17-34(42(39)40)28-19-24(23-7-4-13-31-20-23)18-25-21-32-14-12-27(25)28/h4,7-14,18-21H,5-6,15-17H2,1-3H3,(H,39,40)/p-1
• InChIKey: DDXUYKXRPUXKEM-UHFFFAOYSA-M
• XLogP: 5.68
• TPSA: 141.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline?

The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline (CID 69313553) is 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline.

What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline?

The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline is CC(C)(C)OC(=O)N(CCCc1ccc([N+](=O)[O-])cc1)CCN(c1cc(-c2cccnc2)cc2cnccc12)S(=O)[O-].

What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline?

The InChIKey is DDXUYKXRPUXKEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N5O6S/c1-30(2,3)41-29(36)33(15-5-6-22-8-10-26(11-9-22)35(37)38)16-17-34(42(39)40)28-19-24(23-7-4-13-31-20-23)18-25-21-32-14-12-27(25)28/h4,7-14,18-21H,5-6,15-17H2,1-3H3,(H,39,40)/p-1.

What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline?

5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline has a molecular weight of 590.68 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline is sourced from PubChem (CID 69313553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).