tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C36H46N6O3 — CID 131985743

About tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 131985743) has the molecular formula C36H46N6O3 and a molecular weight of 610.80 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 131985743
• Molecular Formula: C36H46N6O3
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.36
• IUPAC Name: tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: Cc1ccn(-c2cc(C(CC(=O)OC(C)(C)C)CN3CC[C@@H](CCc4ccc5cccnc5n4)C3)cc(N3CCOCC3)c2)n1
• InChI: InChI=1S/C36H46N6O3/c1-26-11-15-42(39-26)33-21-29(20-32(23-33)41-16-18-44-19-17-41)30(22-34(43)45-36(2,3)4)25-40-14-12-27(24-40)7-9-31-10-8-28-6-5-13-37-35(28)38-31/h5-6,8,10-11,13,15,20-21,23,27,30H,7,9,12,14,16-19,22,24-25H2,1-4H3/t27-,30?/m1/s1
• InChIKey: XEWZGFHENBAOHE-NHQUYOMTSA-N
• XLogP: 5.73
• TPSA: 85.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The IUPAC name of tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 131985743) is tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is Cc1ccn(-c2cc(C(CC(=O)OC(C)(C)C)CN3CC[C@@H](CCc4ccc5cccnc5n4)C3)cc(N3CCOCC3)c2)n1.

What is the InChIKey of tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The InChIKey is XEWZGFHENBAOHE-NHQUYOMTSA-N. The full InChI is InChI=1S/C36H46N6O3/c1-26-11-15-42(39-26)33-21-29(20-32(23-33)41-16-18-44-19-17-41)30(22-34(43)45-36(2,3)4)25-40-14-12-27(24-40)7-9-31-10-8-28-6-5-13-37-35(28)38-31/h5-6,8,10-11,13,15,20-21,23,27,30H,7,9,12,14,16-19,22,24-25H2,1-4H3/t27-,30?/m1/s1.

What are the key properties of tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 610.80 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(3-methylpyrazol-1-yl)-5-morpholin-4-ylphenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 131985743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).