4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

C25H34N4O2 — CID 154579217

About 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 154579217) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• PubChem CID: 154579217
• Molecular Formula: C25H34N4O2
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.27
• IUPAC Name: 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
• SMILES: COc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCCC1CCN(C)CC1)CC2
• InChI: InChI=1S/C25H34N4O2/c1-29-16-13-18(14-17-29)12-15-26-24(30)20-8-10-21-22(11-9-20)27-23(28-25(21)31-2)19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H,26,30)
• InChIKey: WWUDTRVUKWXVSL-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?

The IUPAC name of 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 154579217) is 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is COc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCCC1CCN(C)CC1)CC2.

What is the InChIKey of 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?

The InChIKey is WWUDTRVUKWXVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-29-16-13-18(14-17-29)12-15-26-24(30)20-8-10-21-22(11-9-20)27-23(28-25(21)31-2)19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H,26,30).

What are the key properties of 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?

4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 154579217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).