tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

C36H44BrN5O6 — CID 177195402

About tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 177195402) has the molecular formula C36H44BrN5O6 and a molecular weight of 722.68 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 177195402
• Molecular Formula: C36H44BrN5O6
• Molecular Weight: 722.68 g/mol
• Exact Mass: 721.25
• IUPAC Name: tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: COc1ccc(CNc2ncc(Br)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
• InChI: InChI=1S/C36H44BrN5O6/c1-21-10-13-28(45-8)22(2)32(21)47-34-31-26(17-30(40-34)42-15-14-24(20-42)41(6)35(43)48-36(3,4)5)27(37)19-39-33(31)38-18-23-11-12-25(44-7)16-29(23)46-9/h10-13,16-17,19,24H,14-15,18,20H2,1-9H3,(H,38,39)/t24-/m1/s1
• InChIKey: UKYAWCWWWMTJMR-XMMPIXPASA-N
• XLogP: 7.88
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.68
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 177195402) is tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(CNc2ncc(Br)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is UKYAWCWWWMTJMR-XMMPIXPASA-N. The full InChI is InChI=1S/C36H44BrN5O6/c1-21-10-13-28(45-8)22(2)32(21)47-34-31-26(17-30(40-34)42-15-14-24(20-42)41(6)35(43)48-36(3,4)5)27(37)19-39-33(31)38-18-23-11-12-25(44-7)16-29(23)46-9/h10-13,16-17,19,24H,14-15,18,20H2,1-9H3,(H,38,39)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 722.68 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 177195402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).