methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate

C33H44N6O2 — CID 171484005

About methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate

methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate (PubChem CID 171484005) has the molecular formula C33H44N6O2 and a molecular weight of 556.76 g/mol. Its IUPAC name is methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate
• PubChem CID: 171484005
• Molecular Formula: C33H44N6O2
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.35
• IUPAC Name: methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate
• SMILES: COC(=O)C[C@H](CN1CCC2(CC1)CCN(Cc1ccc3c(n1)NCCC3)C2)c1cccc(-n2nc(C)cc2C)c1
• InChI: InChI=1S/C33H44N6O2/c1-24-18-25(2)39(36-24)30-8-4-6-27(19-30)28(20-31(40)41-3)21-37-15-11-33(12-16-37)13-17-38(23-33)22-29-10-9-26-7-5-14-34-32(26)35-29/h4,6,8-10,18-19,28H,5,7,11-17,20-23H2,1-3H3,(H,34,35)/t28-/m1/s1
• InChIKey: FBBDNSNCQNAHIA-MUUNZHRXSA-N
• XLogP: 4.88
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate?

The IUPAC name of methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate (CID 171484005) is methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate.

What is the SMILES notation for methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate?

The canonical SMILES for methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate is COC(=O)C[C@H](CN1CCC2(CC1)CCN(Cc1ccc3c(n1)NCCC3)C2)c1cccc(-n2nc(C)cc2C)c1.

What is the InChIKey of methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate?

The InChIKey is FBBDNSNCQNAHIA-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H44N6O2/c1-24-18-25(2)39(36-24)30-8-4-6-27(19-30)28(20-31(40)41-3)21-37-15-11-33(12-16-37)13-17-38(23-33)22-29-10-9-26-7-5-14-34-32(26)35-29/h4,6,8-10,18-19,28H,5,7,11-17,20-23H2,1-3H3,(H,34,35)/t28-/m1/s1.

What are the key properties of methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate?

methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate has a molecular weight of 556.76 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]butanoate is sourced from PubChem (CID 171484005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).