2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C27H37N5O4S — CID 155995344

About 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995344) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995344
• Molecular Formula: C27H37N5O4S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.26
• IUPAC Name: 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: O=C(NCCS(=O)(=O)N1CCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1
• InChI: InChI=1S/C27H37N5O4S/c33-26(30-14-18-37(35,36)31-15-6-7-16-31)22-10-11-25-24(19-22)21-28-12-4-2-1-3-5-17-32(25)27(34)23-9-8-13-29-20-23/h8-11,13,19-20,28H,1-7,12,14-18,21H2,(H,30,33)
• InChIKey: ZBJWCLPFAQUCKS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995344) is 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is O=C(NCCS(=O)(=O)N1CCCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1.

What is the InChIKey of 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is ZBJWCLPFAQUCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S/c33-26(30-14-18-37(35,36)31-15-6-7-16-31)22-10-11-25-24(19-22)21-28-12-4-2-1-3-5-17-32(25)27(34)23-9-8-13-29-20-23/h8-11,13,19-20,28H,1-7,12,14-18,21H2,(H,30,33).

What are the key properties of 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).