tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate

C32H39N3O5 — CID 86710427

About tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate (PubChem CID 86710427) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
• PubChem CID: 86710427
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
• SMILES: COc1ccc(Cn2c(=O)c3c(C)nccc3c3ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc32)cc1
• InChI: InChI=1S/C32H39N3O5/c1-20(2)16-23(34-31(37)40-32(4,5)6)19-39-25-12-13-26-27-14-15-33-21(3)29(27)30(36)35(28(26)17-25)18-22-8-10-24(38-7)11-9-22/h8-15,17,20,23H,16,18-19H2,1-7H3,(H,34,37)/t23-/m0/s1
• InChIKey: TXGOCYRQRMXPOB-QHCPKHFHSA-N
• XLogP: 6.23
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate (CID 86710427) is tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate is COc1ccc(Cn2c(=O)c3c(C)nccc3c3ccc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc32)cc1.

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

The InChIKey is TXGOCYRQRMXPOB-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-20(2)16-23(34-31(37)40-32(4,5)6)19-39-25-12-13-26-27-14-15-33-21(3)29(27)30(36)35(28(26)17-25)18-22-8-10-24(38-7)11-9-22/h8-15,17,20,23H,16,18-19H2,1-7H3,(H,34,37)/t23-/m0/s1.

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

tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate has a molecular weight of 545.68 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 86710427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).