2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid

C33H37N7O3 — CID 156539047

About 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid

2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 156539047) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 156539047
• Molecular Formula: C33H37N7O3
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.30
• IUPAC Name: 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid
• SMILES: C[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(CC(C(=O)O)C4)C3)CC2)cn1
• InChI: InChI=1S/C33H37N7O3/c1-19-29-25-12-27(24-4-2-3-5-28(24)41)37-38-30(25)36-26(29)8-11-40(19)32-34-17-22(18-35-32)20-6-9-39(10-7-20)23-15-33(16-23)13-21(14-33)31(42)43/h2-5,12,17-21,23,41H,6-11,13-16H2,1H3,(H,36,38)(H,42,43)/t19-,21?,23?,33?/m0/s1
• InChIKey: URBKKVPFIIDRSW-ADSPQCRLSA-N
• XLogP: 5.07
• TPSA: 131.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid (CID 156539047) is 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid is C[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(CC(C(=O)O)C4)C3)CC2)cn1.

What is the InChIKey of 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is URBKKVPFIIDRSW-ADSPQCRLSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-19-29-25-12-27(24-4-2-3-5-28(24)41)37-38-30(25)36-26(29)8-11-40(19)32-34-17-22(18-35-32)20-6-9-39(10-7-20)23-15-33(16-23)13-21(14-33)31(42)43/h2-5,12,17-21,23,41H,6-11,13-16H2,1H3,(H,36,38)(H,42,43)/t19-,21?,23?,33?/m0/s1.

What are the key properties of 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid?

2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 579.71 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 156539047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).