N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide

C34H48N4O3 — CID 91348357

About N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide

N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide (PubChem CID 91348357) has the molecular formula C34H48N4O3 and a molecular weight of 560.78 g/mol. Its IUPAC name is N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide
• PubChem CID: 91348357
• Molecular Formula: C34H48N4O3
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.37
• IUPAC Name: N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide
• SMILES: C=C(C(C)C)N1CCN(C2(CN(Cc3cc4ccccc4n(C)c3=O)C(=O)C3CCCCC3)CCC=COC2)CC1
• InChI: InChI=1S/C34H48N4O3/c1-26(2)27(3)36-17-19-38(20-18-36)34(16-10-11-21-41-25-34)24-37(33(40)28-12-6-5-7-13-28)23-30-22-29-14-8-9-15-31(29)35(4)32(30)39/h8-9,11,14-15,21-22,26,28H,3,5-7,10,12-13,16-20,23-25H2,1-2,4H3
• InChIKey: DWABNEXGMZKXGY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 58.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide?

The IUPAC name of N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide (CID 91348357) is N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide is C=C(C(C)C)N1CCN(C2(CN(Cc3cc4ccccc4n(C)c3=O)C(=O)C3CCCCC3)CCC=COC2)CC1.

What is the InChIKey of N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide?

The InChIKey is DWABNEXGMZKXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O3/c1-26(2)27(3)36-17-19-38(20-18-36)34(16-10-11-21-41-25-34)24-37(33(40)28-12-6-5-7-13-28)23-30-22-29-14-8-9-15-31(29)35(4)32(30)39/h8-9,11,14-15,21-22,26,28H,3,5-7,10,12-13,16-20,23-25H2,1-2,4H3.

What are the key properties of N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide?

N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide has a molecular weight of 560.78 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide is sourced from PubChem (CID 91348357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).