tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C32H43N5O2 — CID 122553790

About tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 122553790) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 122553790
• Molecular Formula: C32H43N5O2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.34
• IUPAC Name: tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: Cc1ccnn1-c1cccc(C(CC(=O)OC(C)(C)C)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
• InChI: InChI=1S/C32H43N5O2/c1-23-14-17-34-37(23)29-9-5-7-26(19-29)27(20-30(38)39-32(2,3)4)22-36-18-15-24(21-36)10-12-28-13-11-25-8-6-16-33-31(25)35-28/h5,7,9,11,13-14,17,19,24,27H,6,8,10,12,15-16,18,20-22H2,1-4H3,(H,33,35)/t24-,27?/m1/s1
• InChIKey: FEIFSDLVRXGYFF-DXDQHDRFSA-N
• XLogP: 5.70
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The IUPAC name of tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 122553790) is tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is Cc1ccnn1-c1cccc(C(CC(=O)OC(C)(C)C)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.

What is the InChIKey of tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The InChIKey is FEIFSDLVRXGYFF-DXDQHDRFSA-N. The full InChI is InChI=1S/C32H43N5O2/c1-23-14-17-34-37(23)29-9-5-7-26(19-29)27(20-30(38)39-32(2,3)4)22-36-18-15-24(21-36)10-12-28-13-11-25-8-6-16-33-31(25)35-28/h5,7,9,11,13-14,17,19,24,27H,6,8,10,12,15-16,18,20-22H2,1-4H3,(H,33,35)/t24-,27?/m1/s1.

What are the key properties of tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 529.73 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 122553790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).