tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate

C36H46N6O3 — CID 156665590

About tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 156665590) has the molecular formula C36H46N6O3 and a molecular weight of 610.80 g/mol. Its IUPAC name is tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 156665590
• Molecular Formula: C36H46N6O3
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.36
• IUPAC Name: tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)c(C#N)c4N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)C3)c12
• InChI: InChI=1S/C36H46N6O3/c1-24-10-7-11-26-12-8-14-31(32(24)26)40-17-15-28-30(22-40)38-34(44-23-27-13-9-16-39(27)6)29(20-37)33(28)41-18-19-42(25(2)21-41)35(43)45-36(3,4)5/h7-8,10-12,14,25,27H,9,13,15-19,21-23H2,1-6H3/t25-,27+/m1/s1
• InChIKey: CITFDIDCKUNLAB-VPUSJEBWSA-N
• XLogP: 5.90
• TPSA: 85.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate (CID 156665590) is tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)c(C#N)c4N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)C3)c12.

What is the InChIKey of tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is CITFDIDCKUNLAB-VPUSJEBWSA-N. The full InChI is InChI=1S/C36H46N6O3/c1-24-10-7-11-26-12-8-14-31(32(24)26)40-17-15-28-30(22-40)38-34(44-23-27-13-9-16-39(27)6)29(20-37)33(28)41-18-19-42(25(2)21-41)35(43)45-36(3,4)5/h7-8,10-12,14,25,27H,9,13,15-19,21-23H2,1-6H3/t25-,27+/m1/s1.

What are the key properties of tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[3-cyano-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156665590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).