2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid

C31H37N9O3 — CID 166459489

About 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid

2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 166459489) has the molecular formula C31H37N9O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 166459489
• Molecular Formula: C31H37N9O3
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.30
• IUPAC Name: 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• SMILES: O=C(O)C1CC2(C1)CN(c1cnc(N3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)CC3)cn1)C2
• InChI: InChI=1S/C31H37N9O3/c41-26-4-2-1-3-23(26)24-11-25-29(36-35-24)34-14-22-17-38(9-10-40(22)25)21-5-7-37(8-6-21)27-15-33-28(16-32-27)39-18-31(19-39)12-20(13-31)30(42)43/h1-4,11,15-16,20-22,41H,5-10,12-14,17-19H2,(H,34,36)(H,42,43)/t22-/m0/s1
• InChIKey: AOKWUEAROIZCFL-QFIPXVFZSA-N
• XLogP: 2.53
• TPSA: 134.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid (CID 166459489) is 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid is O=C(O)C1CC2(C1)CN(c1cnc(N3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)CC3)cn1)C2.

What is the InChIKey of 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

The InChIKey is AOKWUEAROIZCFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H37N9O3/c41-26-4-2-1-3-23(26)24-11-25-29(36-35-24)34-14-22-17-38(9-10-40(22)25)21-5-7-37(8-6-21)27-15-33-28(16-32-27)39-18-31(19-39)12-20(13-31)30(42)43/h1-4,11,15-16,20-22,41H,5-10,12-14,17-19H2,(H,34,36)(H,42,43)/t22-/m0/s1.

What are the key properties of 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?

2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 583.70 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]pyrazin-2-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 166459489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).