N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide

C30H37N3O2 — CID 46209265

IUPACN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide
SMILESCn1c(=O)c(CN(CCN2CCCC2c2ccccc2)C(=O)C2CCCCC2)cc2ccccc21
InChIInChI=1S/C30H37N3O2/c1-31-27-16-9-8-15-25(27)21-26(29(31)34)22-33(30(35)24-13-6-3-7-14-24)20-19-32-18-10-17-28(32)23-11-4-2-5-12-23/h2,4-5,8-9,11-12,15-16,21,24,28H,3,6-7,10,13-14,17-20,22H2,1H3
InChIKeyBZWNTCJPDREYPY-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.28
Rot. Bonds7

About N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide

N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide (PubChem CID 46209265) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide
PubChem CID46209265
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC NameN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide
SMILESCn1c(=O)c(CN(CCN2CCCC2c2ccccc2)C(=O)C2CCCCC2)cc2ccccc21
InChIInChI=1S/C30H37N3O2/c1-31-27-16-9-8-15-25(27)21-26(29(31)34)22-33(30(35)24-13-6-3-7-14-24)20-19-32-18-10-17-28(32)23-11-4-2-5-12-23/h2,4-5,8-9,11-12,15-16,21,24,28H,3,6-7,10,13-14,17-20,22H2,1H3
InChIKeyBZWNTCJPDREYPY-UHFFFAOYSA-N
XLogP5.28
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.28
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-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide (CID 46209265) is N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide is Cn1c(=O)c(CN(CCN2CCCC2c2ccccc2)C(=O)C2CCCCC2)cc2ccccc21.
What is the InChIKey of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide?
The InChIKey is BZWNTCJPDREYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-31-27-16-9-8-15-25(27)21-26(29(31)34)22-33(30(35)24-13-6-3-7-14-24)20-19-32-18-10-17-28(32)23-11-4-2-5-12-23/h2,4-5,8-9,11-12,15-16,21,24,28H,3,6-7,10,13-14,17-20,22H2,1H3.
What are the key properties of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide?
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide has a molecular weight of 471.65 g/mol, XLogP of 5.28, 7 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-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 46209265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).