ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate

C27H35ClN4O7 — CID 20792079

About ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 20792079) has the molecular formula C27H35ClN4O7 and a molecular weight of 563.05 g/mol. Its IUPAC name is ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
• PubChem CID: 20792079
• Molecular Formula: C27H35ClN4O7
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.22
• IUPAC Name: ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3C[C@@H](C)C(C)[C@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cc2c1=O
• InChI: InChI=1S/C27H35ClN4O7/c1-7-38-25(34)18-12-31(16-8-9-16)22-17(24(18)33)10-20(32(36)37)23(21(22)28)30-11-14(2)15(3)19(13-30)29-26(35)39-27(4,5)6/h10,12,14-16,19H,7-9,11,13H2,1-6H3,(H,29,35)/t14-,15?,19-/m1/s1
• InChIKey: UBUZRNGTMCOUJJ-NQUBZZJWSA-N
• XLogP: 5.06
• TPSA: 133.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate (CID 20792079) is ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(N3C[C@@H](C)C(C)[C@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cc2c1=O.

What is the InChIKey of ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate?

The InChIKey is UBUZRNGTMCOUJJ-NQUBZZJWSA-N. The full InChI is InChI=1S/C27H35ClN4O7/c1-7-38-25(34)18-12-31(16-8-9-16)22-17(24(18)33)10-20(32(36)37)23(21(22)28)30-11-14(2)15(3)19(13-30)29-26(35)39-27(4,5)6/h10,12,14-16,19H,7-9,11,13H2,1-6H3,(H,29,35)/t14-,15?,19-/m1/s1.

What are the key properties of ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate?

ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 563.05 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-chloro-1-cyclopropyl-7-[(3S,4R,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 20792079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).