ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

C28H29ClN4O3 — CID 53374756

About ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 53374756) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
• PubChem CID: 53374756
• Molecular Formula: C28H29ClN4O3
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.19
• IUPAC Name: ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4Cl)cc2)CC3)CC1
• InChI: InChI=1S/C28H29ClN4O3/c1-2-36-28(35)21-11-14-32(15-12-21)26-23-17-33(16-13-25(23)30-18-31-26)27(34)20-9-7-19(8-10-20)22-5-3-4-6-24(22)29/h3-10,18,21H,2,11-17H2,1H3
• InChIKey: XEKZDKSDVDKRNS-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (CID 53374756) is ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4Cl)cc2)CC3)CC1.

What is the InChIKey of ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?

The InChIKey is XEKZDKSDVDKRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-2-36-28(35)21-11-14-32(15-12-21)26-23-17-33(16-13-25(23)30-18-31-26)27(34)20-9-7-19(8-10-20)22-5-3-4-6-24(22)29/h3-10,18,21H,2,11-17H2,1H3.

What are the key properties of ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?

ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 505.02 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 53374756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).