1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one

C30H39ClN4O2 — CID 133073608

About 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one

1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 133073608) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 133073608
• Molecular Formula: C30H39ClN4O2
• Molecular Weight: 523.12 g/mol
• Exact Mass: 522.28
• IUPAC Name: 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one
• SMILES: O=C(CCN1CCCC1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1
• InChI: InChI=1S/C30H39ClN4O2/c31-27-12-11-26-23-34(29(36)13-18-32-14-4-5-15-32)20-19-33(22-24-7-2-1-3-8-24)16-6-17-35(28(26)21-27)30(37)25-9-10-25/h1-3,7-8,11-12,21,25H,4-6,9-10,13-20,22-23H2
• InChIKey: MEKSONXVVBYRIL-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 133073608) is 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one is O=C(CCN1CCCC1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1.

What is the InChIKey of 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one?

The InChIKey is MEKSONXVVBYRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O2/c31-27-12-11-26-23-34(29(36)13-18-32-14-4-5-15-32)20-19-33(22-24-7-2-1-3-8-24)16-6-17-35(28(26)21-27)30(37)25-9-10-25/h1-3,7-8,11-12,21,25H,4-6,9-10,13-20,22-23H2.

What are the key properties of 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one?

1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 523.12 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-2-(cyclopropanecarbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 133073608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).