5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione

C31H37N5O4 — CID 147271242

About 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione

5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione (PubChem CID 147271242) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 147271242
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione
• SMILES: Cc1cccc(-c2cn(CC(=O)N3CCC(N4CCc5ncccc5CC4=O)CC3)c(=O)n(C(C)C)c2=O)c1C
• InChI: InChI=1S/C31H37N5O4/c1-20(2)36-30(39)26(25-9-5-7-21(3)22(25)4)18-34(31(36)40)19-29(38)33-14-10-24(11-15-33)35-16-12-27-23(17-28(35)37)8-6-13-32-27/h5-9,13,18,20,24H,10-12,14-17,19H2,1-4H3
• InChIKey: CQLPCYCUTFUYNP-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 97.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione (CID 147271242) is 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione is Cc1cccc(-c2cn(CC(=O)N3CCC(N4CCc5ncccc5CC4=O)CC3)c(=O)n(C(C)C)c2=O)c1C.

What is the InChIKey of 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is CQLPCYCUTFUYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-20(2)36-30(39)26(25-9-5-7-21(3)22(25)4)18-34(31(36)40)19-29(38)33-14-10-24(11-15-33)35-16-12-27-23(17-28(35)37)8-6-13-32-27/h5-9,13,18,20,24H,10-12,14-17,19H2,1-4H3.

What are the key properties of 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 543.67 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dimethylphenyl)-1-[2-oxo-2-[4-(6-oxo-8,9-dihydro-5H-pyrido[2,3-d]azepin-7-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 147271242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).