(3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one

C35H44N7O3+ — CID 174153055

About (3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one

(3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one (PubChem CID 174153055) has the molecular formula C35H44N7O3+ and a molecular weight of 610.78 g/mol. Its IUPAC name is (3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
• PubChem CID: 174153055
• Molecular Formula: C35H44N7O3+
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.35
• IUPAC Name: (3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
• SMILES: CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(C)nc1)Nc1c(-c2ccccc2)cnc[n+]1O
• InChI: InChI=1S/C35H43N7O3/c1-26-13-16-31(23-38-26)45-22-21-41(19-7-6-12-30-15-14-29-11-8-18-37-34(29)39-30)20-17-33(27(2)43)40-35-32(24-36-25-42(35)44)28-9-4-3-5-10-28/h3-5,9-10,13-16,23-25,33,44H,6-8,11-12,17-22H2,1-2H3,(H,37,39)/p+1/t33-/m0/s1
• InChIKey: DGLYTNXILXWNEK-XIFFEERXSA-O
• XLogP: 4.89
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one?

The IUPAC name of (3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one (CID 174153055) is (3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one.

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

The canonical SMILES for (3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one is CC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(C)nc1)Nc1c(-c2ccccc2)cnc[n+]1O.

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

The InChIKey is DGLYTNXILXWNEK-XIFFEERXSA-O. The full InChI is InChI=1S/C35H43N7O3/c1-26-13-16-31(23-38-26)45-22-21-41(19-7-6-12-30-15-14-29-11-8-18-37-34(29)39-30)20-17-33(27(2)43)40-35-32(24-36-25-42(35)44)28-9-4-3-5-10-28/h3-5,9-10,13-16,23-25,33,44H,6-8,11-12,17-22H2,1-2H3,(H,37,39)/p+1/t33-/m0/s1.

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

(3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one has a molecular weight of 610.78 g/mol, XLogP of 4.89, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3-hydroxy-5-phenylpyrimidin-3-ium-4-yl)amino]-5-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one is sourced from PubChem (CID 174153055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).