6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid

C32H38N8O3 — CID 166458558

About 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 166458558) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 166458558
• Molecular Formula: C32H38N8O3
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.31
• IUPAC Name: 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid
• SMILES: O=C(O)C1CC2(C1)CC(c1cnc(N3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)CC3)nc1)C2
• InChI: InChI=1S/C32H38N8O3/c41-28-4-2-1-3-25(28)26-11-27-29(37-36-26)33-18-24-19-39(9-10-40(24)27)23-5-7-38(8-6-23)31-34-16-22(17-35-31)20-12-32(13-20)14-21(15-32)30(42)43/h1-4,11,16-17,20-21,23-24,41H,5-10,12-15,18-19H2,(H,33,37)(H,42,43)/t20?,21?,24-,32?/m0/s1
• InChIKey: MLGTWZHQEUUOFV-BPCALPKVSA-N
• XLogP: 3.58
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid (CID 166458558) is 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1CC2(C1)CC(c1cnc(N3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)CC3)nc1)C2.

What is the InChIKey of 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid?

The InChIKey is MLGTWZHQEUUOFV-BPCALPKVSA-N. The full InChI is InChI=1S/C32H38N8O3/c41-28-4-2-1-3-25(28)26-11-27-29(37-36-26)33-18-24-19-39(9-10-40(24)27)23-5-7-38(8-6-23)31-34-16-22(17-35-31)20-12-32(13-20)14-21(15-32)30(42)43/h1-4,11,16-17,20-21,23-24,41H,5-10,12-15,18-19H2,(H,33,37)(H,42,43)/t20?,21?,24-,32?/m0/s1.

What are the key properties of 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid?

6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 582.71 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[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]pyrimidin-5-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 166458558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).