6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one

C28H27N5O5 — CID 146971132

About 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one

6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one (PubChem CID 146971132) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one
• PubChem CID: 146971132
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one
• SMILES: [C-]#[N+]c1ccc2ccc(=O)n(CCCN[C@@H]3CC[C@@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)CC(=O)CO4)c2c1
• InChI: InChI=1S/C28H27N5O5/c1-29-18-5-3-17-4-10-27(35)32(23(17)13-18)12-2-11-30-19-6-7-22-25(14-19)38-28(36)33(22)26-9-8-24-21(31-26)15-20(34)16-37-24/h3-5,8-10,13,19,22,25,30H,2,6-7,11-12,14-16H2/t19-,22-,25-/m1/s1
• InChIKey: AMLGCWTUWKTASO-OPJGWUQDSA-N
• XLogP: 3.38
• TPSA: 107.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one?

The IUPAC name of 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one (CID 146971132) is 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one.

What is the SMILES notation for 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one?

The canonical SMILES for 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one is [C-]#[N+]c1ccc2ccc(=O)n(CCCN[C@@H]3CC[C@@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)CC(=O)CO4)c2c1.

What is the InChIKey of 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one?

The InChIKey is AMLGCWTUWKTASO-OPJGWUQDSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-29-18-5-3-17-4-10-27(35)32(23(17)13-18)12-2-11-30-19-6-7-22-25(14-19)38-28(36)33(22)26-9-8-24-21(31-26)15-20(34)16-37-24/h3-5,8-10,13,19,22,25,30H,2,6-7,11-12,14-16H2/t19-,22-,25-/m1/s1.

What are the key properties of 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one?

6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one has a molecular weight of 513.55 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aR,6R,7aR)-6-[3-(7-isocyano-2-oxoquinolin-1-yl)propylamino]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-4H-pyrano[3,2-b]pyridin-3-one is sourced from PubChem (CID 146971132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).