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

C35H49N5O2 — CID 134279844

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

tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 134279844) has the molecular formula C35H49N5O2 and a molecular weight of 571.81 g/mol. Its IUPAC name is tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[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-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 134279844
• Molecular Formula: C35H49N5O2
• Molecular Weight: 571.81 g/mol
• Exact Mass: 571.39
• IUPAC Name: tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: CCc1cc(CC)n(-c2cccc(C(CC(=O)OC(C)(C)C)CN3CCC(CCc4ccc5c(n4)NCCC5)C3)c2)n1
• InChI: InChI=1S/C35H49N5O2/c1-6-29-22-31(7-2)40(38-29)32-12-8-10-27(20-32)28(21-33(41)42-35(3,4)5)24-39-19-17-25(23-39)13-15-30-16-14-26-11-9-18-36-34(26)37-30/h8,10,12,14,16,20,22,25,28H,6-7,9,11,13,15,17-19,21,23-24H2,1-5H3,(H,36,37)
• InChIKey: MQXCRYFHGCCTKU-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.81
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[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-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 134279844) is tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[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-(3,5-diethylpyrazol-1-yl)phenyl]-4-[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-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is CCc1cc(CC)n(-c2cccc(C(CC(=O)OC(C)(C)C)CN3CCC(CCc4ccc5c(n4)NCCC5)C3)c2)n1.

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

The InChIKey is MQXCRYFHGCCTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O2/c1-6-29-22-31(7-2)40(38-29)32-12-8-10-27(20-32)28(21-33(41)42-35(3,4)5)24-39-19-17-25(23-39)13-15-30-16-14-26-11-9-18-36-34(26)37-30/h8,10,12,14,16,20,22,25,28H,6-7,9,11,13,15,17-19,21,23-24H2,1-5H3,(H,36,37).

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

tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 571.81 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 134279844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).