(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C28H37N5O3S — CID 110199178

About (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199178) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

• Compound Name: (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
• PubChem CID: 110199178
• Molecular Formula: C28H37N5O3S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.26
• IUPAC Name: (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
• SMILES: Cc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)s1
• InChI: InChI=1S/C28H37N5O3S/c1-20-9-10-24(37-20)28(36)33-13-7-3-2-5-12-30-26(34)22-18-21(19-23(22)33)27(35)32-16-14-31(15-17-32)25-8-4-6-11-29-25/h4,6,8-11,21-23H,2-3,5,7,12-19H2,1H3,(H,30,34)/t21-,22-,23+/m1/s1
• InChIKey: CPJWUXRNMSXLDX-ZLNRFVROSA-N
• XLogP: 3.33
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?

The IUPAC name of (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199178) is (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

What is the SMILES notation for (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?

The canonical SMILES for (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)s1.

What is the InChIKey of (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?

The InChIKey is CPJWUXRNMSXLDX-ZLNRFVROSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-20-9-10-24(37-20)28(36)33-13-7-3-2-5-12-30-26(34)22-18-21(19-23(22)33)27(35)32-16-14-31(15-17-32)25-8-4-6-11-29-25/h4,6,8-11,21-23H,2-3,5,7,12-19H2,1H3,(H,30,34)/t21-,22-,23+/m1/s1.

What are the key properties of (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?

(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 523.70 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).