tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate

C31H35Cl3N4O6 — CID 159182612

About tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate

tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate (PubChem CID 159182612) has the molecular formula C31H35Cl3N4O6 and a molecular weight of 666.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate
• PubChem CID: 159182612
• Molecular Formula: C31H35Cl3N4O6
• Molecular Weight: 666.00 g/mol
• Exact Mass: 664.16
• IUPAC Name: tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate
• SMILES: CC(C)C[C@@H](COc1c(Cl)cc2c3ccncc3c(=O)n(C)c2c1Cl)NC(=O)OC(C)(C)C.COC(=O)c1cnccc1Cl
• InChI: InChI=1S/C24H29Cl2N3O4.C7H6ClNO2/c1-13(2)9-14(28-23(31)33-24(3,4)5)12-32-21-18(25)10-16-15-7-8-27-11-17(15)22(30)29(6)20(16)19(21)26;1-11-7(10)5-4-9-3-2-6(5)8/h7-8,10-11,13-14H,9,12H2,1-6H3,(H,28,31);2-4H,1H3/t14-;/m0./s1
• InChIKey: KNCAVLUQHWXJPB-UQKRIMTDSA-N
• XLogP: 7.23
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.00
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate?

The IUPAC name of tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate (CID 159182612) is tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate?

The canonical SMILES for tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate is CC(C)C[C@@H](COc1c(Cl)cc2c3ccncc3c(=O)n(C)c2c1Cl)NC(=O)OC(C)(C)C.COC(=O)c1cnccc1Cl.

What is the InChIKey of tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate?

The InChIKey is KNCAVLUQHWXJPB-UQKRIMTDSA-N. The full InChI is InChI=1S/C24H29Cl2N3O4.C7H6ClNO2/c1-13(2)9-14(28-23(31)33-24(3,4)5)12-32-21-18(25)10-16-15-7-8-27-11-17(15)22(30)29(6)20(16)19(21)26;1-11-7(10)5-4-9-3-2-6(5)8/h7-8,10-11,13-14H,9,12H2,1-6H3,(H,28,31);2-4H,1H3/t14-;/m0./s1.

What are the key properties of tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate?

tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate has a molecular weight of 666.00 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate is sourced from PubChem (CID 159182612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).