[2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate

C31H39N9O4 — CID 123290309

About [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate

[2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate (PubChem CID 123290309) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate
• PubChem CID: 123290309
• Molecular Formula: C31H39N9O4
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.31
• IUPAC Name: [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate
• SMILES: Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnn(C(OC(=O)OC(C)C)C(C)C)n2)cc1)C1CCCNC1
• InChI: InChI=1S/C31H39N9O4/c1-19(2)30(44-31(42)43-20(3)4)40-36-27(35-37-40)26-25(18-34-38(26)6)22-11-13-23(14-12-22)29(41)39(24-10-8-15-32-17-24)28-21(5)9-7-16-33-28/h7,9,11-14,16,18-20,24,30,32H,8,10,15,17H2,1-6H3
• InChIKey: FHLUJSHYVXOHKA-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 142.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate?

The IUPAC name of [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate (CID 123290309) is [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate.

What is the SMILES notation for [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate?

The canonical SMILES for [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate is Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnn(C(OC(=O)OC(C)C)C(C)C)n2)cc1)C1CCCNC1.

What is the InChIKey of [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate?

The InChIKey is FHLUJSHYVXOHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-19(2)30(44-31(42)43-20(3)4)40-36-27(35-37-40)26-25(18-34-38(26)6)22-11-13-23(14-12-22)29(41)39(24-10-8-15-32-17-24)28-21(5)9-7-16-33-28/h7,9,11-14,16,18-20,24,30,32H,8,10,15,17H2,1-6H3.

What are the key properties of [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate?

[2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate has a molecular weight of 601.71 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate is sourced from PubChem (CID 123290309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).