(1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

C34H38N4O2 — CID 140595333

About (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

(1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 140595333) has the molecular formula C34H38N4O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
• PubChem CID: 140595333
• Molecular Formula: C34H38N4O2
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.30
• IUPAC Name: (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
• SMILES: CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Nc4ccc(-c5cn[nH]c5)nc4C)cc3CCC[C@H]2C1
• InChI: InChI=1S/C34H38N4O2/c1-3-33(40)16-17-34(19-24-8-5-4-6-9-24)28(20-33)11-7-10-25-18-26(12-13-29(25)34)32(39)38-30-14-15-31(37-23(30)2)27-21-35-36-22-27/h4-6,8-9,12-15,18,21-22,28,40H,3,7,10-11,16-17,19-20H2,1-2H3,(H,35,36)(H,38,39)/t28-,33+,34-/m0/s1
• InChIKey: UMEJYNRVTIYEGW-VFRQKDATSA-N
• XLogP: 6.79
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?

The IUPAC name of (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 140595333) is (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

What is the SMILES notation for (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?

The canonical SMILES for (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Nc4ccc(-c5cn[nH]c5)nc4C)cc3CCC[C@H]2C1.

What is the InChIKey of (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?

The InChIKey is UMEJYNRVTIYEGW-VFRQKDATSA-N. The full InChI is InChI=1S/C34H38N4O2/c1-3-33(40)16-17-34(19-24-8-5-4-6-9-24)28(20-33)11-7-10-25-18-26(12-13-29(25)34)32(39)38-30-14-15-31(37-23(30)2)27-21-35-36-22-27/h4-6,8-9,12-15,18,21-22,28,40H,3,7,10-11,16-17,19-20H2,1-2H3,(H,35,36)(H,38,39)/t28-,33+,34-/m0/s1.

What are the key properties of (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?

(1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-[2-methyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 140595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).