(7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

C29H32N6O3 — CID 167542651

About (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

(7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 167542651) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• PubChem CID: 167542651
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• SMILES: CC1CC(Oc2ncc(C(C)(N=[N+]=[N-])C3CC3)c3cc(Cc4ccc5c(n4)[C@@H](C)[C@H](C)OC5=O)ncc23)C1
• InChI: InChI=1S/C29H32N6O3/c1-15-9-21(10-15)38-27-24-13-31-20(11-19-7-8-22-26(33-19)16(2)17(3)37-28(22)36)12-23(24)25(14-32-27)29(4,34-35-30)18-5-6-18/h7-8,12-18,21H,5-6,9-11H2,1-4H3/t15?,16-,17-,21?,29?/m0/s1
• InChIKey: OTZRNDSSFSUNFD-KQEZGQLFSA-N
• XLogP: 6.39
• TPSA: 122.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The IUPAC name of (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 167542651) is (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The canonical SMILES for (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is CC1CC(Oc2ncc(C(C)(N=[N+]=[N-])C3CC3)c3cc(Cc4ccc5c(n4)[C@@H](C)[C@H](C)OC5=O)ncc23)C1.

What is the InChIKey of (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The InChIKey is OTZRNDSSFSUNFD-KQEZGQLFSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-15-9-21(10-15)38-27-24-13-31-20(11-19-7-8-22-26(33-19)16(2)17(3)37-28(22)36)12-23(24)25(14-32-27)29(4,34-35-30)18-5-6-18/h7-8,12-18,21H,5-6,9-11H2,1-4H3/t15?,16-,17-,21?,29?/m0/s1.

What are the key properties of (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

(7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one has a molecular weight of 512.61 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R)-2-[[5-(1-azido-1-cyclopropylethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]methyl]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 167542651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).