(3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one

C29H41N6O3+ — CID 174153151

About (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one

(3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one (PubChem CID 174153151) has the molecular formula C29H41N6O3+ and a molecular weight of 521.69 g/mol. Its IUPAC name is (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one
• PubChem CID: 174153151
• Molecular Formula: C29H41N6O3+
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.32
• IUPAC Name: (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one
• SMILES: CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(C)(C)O)Nc1c2ccccc2nc[n+]1O
• InChI: InChI=1S/C29H40N6O3/c1-21(36)25(33-28-24-11-4-5-12-26(24)31-20-35(28)38)15-18-34(19-29(2,3)37)17-7-6-10-23-14-13-22-9-8-16-30-27(22)32-23/h4-5,11-14,20,25,37-38H,6-10,15-19H2,1-3H3,(H,30,32)/p+1/t25-/m0/s1
• InChIKey: IWEAOZWUTQEGJQ-VWLOTQADSA-O
• XLogP: 3.37
• TPSA: 114.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one?

The IUPAC name of (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one (CID 174153151) is (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one.

What is the SMILES notation for (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one?

The canonical SMILES for (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one is CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(C)(C)O)Nc1c2ccccc2nc[n+]1O.

What is the InChIKey of (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one?

The InChIKey is IWEAOZWUTQEGJQ-VWLOTQADSA-O. The full InChI is InChI=1S/C29H40N6O3/c1-21(36)25(33-28-24-11-4-5-12-26(24)31-20-35(28)38)15-18-34(19-29(2,3)37)17-7-6-10-23-14-13-22-9-8-16-30-27(22)32-23/h4-5,11-14,20,25,37-38H,6-10,15-19H2,1-3H3,(H,30,32)/p+1/t25-/m0/s1.

What are the key properties of (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one?

(3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one has a molecular weight of 521.69 g/mol, XLogP of 3.37, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(2-hydroxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-3-[(3-hydroxyquinazolin-3-ium-4-yl)amino]pentan-2-one is sourced from PubChem (CID 174153151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).