tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate

C27H32FN5O6 — CID 67275409

About tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 67275409) has the molecular formula C27H32FN5O6 and a molecular weight of 541.58 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 67275409
• Molecular Formula: C27H32FN5O6
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.23
• IUPAC Name: tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
• SMILES: COc1ccc(Cn2cc(C(N)=O)c(=O)c3cc(F)c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)nc32)c(OC)c1
• InChI: InChI=1S/C27H32FN5O6/c1-27(2,3)39-26(36)30-16-8-9-32(13-16)25-20(28)11-18-22(34)19(23(29)35)14-33(24(18)31-25)12-15-6-7-17(37-4)10-21(15)38-5/h6-7,10-11,14,16H,8-9,12-13H2,1-5H3,(H2,29,35)(H,30,36)/t16-/m0/s1
• InChIKey: VLPUWTKXJFANKR-INIZCTEOSA-N
• XLogP: 2.80
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate (CID 67275409) is tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate is COc1ccc(Cn2cc(C(N)=O)c(=O)c3cc(F)c(N4CC[C@H](NC(=O)OC(C)(C)C)C4)nc32)c(OC)c1.

What is the InChIKey of tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is VLPUWTKXJFANKR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32FN5O6/c1-27(2,3)39-26(36)30-16-8-9-32(13-16)25-20(28)11-18-22(34)19(23(29)35)14-33(24(18)31-25)12-15-6-7-17(37-4)10-21(15)38-5/h6-7,10-11,14,16H,8-9,12-13H2,1-5H3,(H2,29,35)(H,30,36)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 541.58 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67275409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).