tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate

C37H41N3O6 — CID 174316675

About tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate

tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate (PubChem CID 174316675) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate
• PubChem CID: 174316675
• Molecular Formula: C37H41N3O6
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate
• SMILES: COc1ccc(Cn2c(=O)c3c(OC)cccc3c3c(-c4ccc(C(C)CNC(=O)OC(C)(C)C)cc4)c(OC)nc(C)c32)cc1
• InChI: InChI=1S/C37H41N3O6/c1-22(20-38-36(42)46-37(3,4)5)25-14-16-26(17-15-25)30-32-28-10-9-11-29(44-7)31(28)35(41)40(33(32)23(2)39-34(30)45-8)21-24-12-18-27(43-6)19-13-24/h9-19,22H,20-21H2,1-8H3,(H,38,42)
• InChIKey: ANAHDPFHWXNRIJ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate (CID 174316675) is tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate is COc1ccc(Cn2c(=O)c3c(OC)cccc3c3c(-c4ccc(C(C)CNC(=O)OC(C)(C)C)cc4)c(OC)nc(C)c32)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate?

The InChIKey is ANAHDPFHWXNRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-22(20-38-36(42)46-37(3,4)5)25-14-16-26(17-15-25)30-32-28-10-9-11-29(44-7)31(28)35(41)40(33(32)23(2)39-34(30)45-8)21-24-12-18-27(43-6)19-13-24/h9-19,22H,20-21H2,1-8H3,(H,38,42).

What are the key properties of tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate?

tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate has a molecular weight of 623.75 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[2,7-dimethoxy-5-[(4-methoxyphenyl)methyl]-4-methyl-6-oxobenzo[c][1,7]naphthyridin-1-yl]phenyl]propyl]carbamate is sourced from PubChem (CID 174316675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).