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

C28H39N6O3+ — CID 174208406

About (3S)-5-[3-hydroxypropyl-[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-[3-hydroxypropyl-[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 174208406) has the molecular formula C28H39N6O3+ and a molecular weight of 507.66 g/mol. Its IUPAC name is (3S)-5-[3-hydroxypropyl-[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-[3-hydroxypropyl-[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: 174208406
• Molecular Formula: C28H39N6O3+
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.31
• IUPAC Name: (3S)-5-[3-hydroxypropyl-[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(CCCO)CCCCc1ccc2c(n1)NCCC2)Nc1c2ccccc2nc[n+]1O
• InChI: InChI=1S/C28H38N6O3/c1-21(36)25(32-28-24-10-2-3-11-26(24)30-20-34(28)37)14-18-33(17-7-19-35)16-5-4-9-23-13-12-22-8-6-15-29-27(22)31-23/h2-3,10-13,20,25,35,37H,4-9,14-19H2,1H3,(H,29,31)/p+1/t25-/m0/s1
• InChIKey: VOUPXXYMFMAELT-VWLOTQADSA-O
• XLogP: 2.98
• TPSA: 114.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	2.98
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-[3-hydroxypropyl-[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-[3-hydroxypropyl-[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 174208406) is (3S)-5-[3-hydroxypropyl-[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-[3-hydroxypropyl-[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-[3-hydroxypropyl-[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(CCCO)CCCCc1ccc2c(n1)NCCC2)Nc1c2ccccc2nc[n+]1O.

What is the InChIKey of (3S)-5-[3-hydroxypropyl-[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 VOUPXXYMFMAELT-VWLOTQADSA-O. The full InChI is InChI=1S/C28H38N6O3/c1-21(36)25(32-28-24-10-2-3-11-26(24)30-20-34(28)37)14-18-33(17-7-19-35)16-5-4-9-23-13-12-22-8-6-15-29-27(22)31-23/h2-3,10-13,20,25,35,37H,4-9,14-19H2,1H3,(H,29,31)/p+1/t25-/m0/s1.

What are the key properties of (3S)-5-[3-hydroxypropyl-[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-[3-hydroxypropyl-[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 507.66 g/mol, XLogP of 2.98, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[3-hydroxypropyl-[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 174208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).