8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide

C27H31N5O3S — CID 169146998

About 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide

8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide (PubChem CID 169146998) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
• PubChem CID: 169146998
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
• SMILES: CN(SC1(COc2nccc3cc(C(=O)NCc4ccc(C#N)cc4)c(=O)n(C)c23)CC1)C(C)(C)C
• InChI: InChI=1S/C27H31N5O3S/c1-26(2,3)32(5)36-27(11-12-27)17-35-24-22-20(10-13-29-24)14-21(25(34)31(22)4)23(33)30-16-19-8-6-18(15-28)7-9-19/h6-10,13-14H,11-12,16-17H2,1-5H3,(H,30,33)
• InChIKey: NOHPUYVHLVRLHD-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?

The IUPAC name of 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide (CID 169146998) is 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide.

What is the SMILES notation for 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?

The canonical SMILES for 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide is CN(SC1(COc2nccc3cc(C(=O)NCc4ccc(C#N)cc4)c(=O)n(C)c23)CC1)C(C)(C)C.

What is the InChIKey of 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?

The InChIKey is NOHPUYVHLVRLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-26(2,3)32(5)36-27(11-12-27)17-35-24-22-20(10-13-29-24)14-21(25(34)31(22)4)23(33)30-16-19-8-6-18(15-28)7-9-19/h6-10,13-14H,11-12,16-17H2,1-5H3,(H,30,33).

What are the key properties of 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?

8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-[tert-butyl(methyl)amino]sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 169146998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).