(2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C35H44N8O4 — CID 131892319

About (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131892319) has the molecular formula C35H44N8O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

• Compound Name: (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• PubChem CID: 131892319
• Molecular Formula: C35H44N8O4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.35
• IUPAC Name: (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccc(CN3CCCCC3)cc2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C35H44N8O4/c1-23(2)31-34(46)37-29(17-24-9-5-3-6-10-24)32(44)36-19-27-21-43(40-39-27)28-18-30(33(45)38-31)42(22-28)35(47)26-13-11-25(12-14-26)20-41-15-7-4-8-16-41/h3,5-6,9-14,21,23,28-31H,4,7-8,15-20,22H2,1-2H3,(H,36,44)(H,37,46)(H,38,45)/t28-,29+,30-,31-/m0/s1
• InChIKey: TWBMZXBJDLRKPK-JVVMDBNWSA-N
• XLogP: 2.22
• TPSA: 141.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131892319) is (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccc(CN3CCCCC3)cc2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The InChIKey is TWBMZXBJDLRKPK-JVVMDBNWSA-N. The full InChI is InChI=1S/C35H44N8O4/c1-23(2)31-34(46)37-29(17-24-9-5-3-6-10-24)32(44)36-19-27-21-43(40-39-27)28-18-30(33(45)38-31)42(22-28)35(47)26-13-11-25(12-14-26)20-41-15-7-4-8-16-41/h3,5-6,9-14,21,23,28-31H,4,7-8,15-20,22H2,1-2H3,(H,36,44)(H,37,46)(H,38,45)/t28-,29+,30-,31-/m0/s1.

What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

(2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 640.79 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11R)-11-benzyl-4-[4-(piperidin-1-ylmethyl)benzoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131892319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).