N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide

C35H47N3O2 — CID 67394196

IUPACN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide
SMILESCC(C)CN1CCC(C(CN(Cc2cc3ccccc3n(C)c2=O)C(=O)C2CCCCC2)c2ccccc2)CC1
InChIInChI=1S/C35H47N3O2/c1-26(2)23-37-20-18-28(19-21-37)32(27-12-6-4-7-13-27)25-38(35(40)29-14-8-5-9-15-29)24-31-22-30-16-10-11-17-33(30)36(3)34(31)39/h4,6-7,10-13,16-17,22,26,28-29,32H,5,8-9,14-15,18-21,23-25H2,1-3H3
InChIKeyPTDCBXXUAQUHJY-UHFFFAOYSA-N
MW541.78 g/mol
LogP6.60
Rot. Bonds9

About N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide

N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide (PubChem CID 67394196) has the molecular formula C35H47N3O2 and a molecular weight of 541.78 g/mol. Its IUPAC name is N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide
PubChem CID67394196
Molecular FormulaC35H47N3O2
Molecular Weight541.78 g/mol
Exact Mass541.37
IUPAC NameN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide
SMILESCC(C)CN1CCC(C(CN(Cc2cc3ccccc3n(C)c2=O)C(=O)C2CCCCC2)c2ccccc2)CC1
InChIInChI=1S/C35H47N3O2/c1-26(2)23-37-20-18-28(19-21-37)32(27-12-6-4-7-13-27)25-38(35(40)29-14-8-5-9-15-29)24-31-22-30-16-10-11-17-33(30)36(3)34(31)39/h4,6-7,10-13,16-17,22,26,28-29,32H,5,8-9,14-15,18-21,23-25H2,1-3H3
InChIKeyPTDCBXXUAQUHJY-UHFFFAOYSA-N
XLogP6.60
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide (CID 67394196) is N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide is CC(C)CN1CCC(C(CN(Cc2cc3ccccc3n(C)c2=O)C(=O)C2CCCCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide?
The InChIKey is PTDCBXXUAQUHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O2/c1-26(2)23-37-20-18-28(19-21-37)32(27-12-6-4-7-13-27)25-38(35(40)29-14-8-5-9-15-29)24-31-22-30-16-10-11-17-33(30)36(3)34(31)39/h4,6-7,10-13,16-17,22,26,28-29,32H,5,8-9,14-15,18-21,23-25H2,1-3H3.
What are the key properties of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide?
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide has a molecular weight of 541.78 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide is sourced from PubChem (CID 67394196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).