N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide

C22H37N3O3 — CID 91912796

IUPACN-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
SMILESCOCCN1C(=O)CCC2(C(=O)NCCN(C)C3CCCCC3)CCCC=C12
InChIInChI=1S/C22H37N3O3/c1-24(18-8-4-3-5-9-18)15-14-23-21(27)22-12-7-6-10-19(22)25(16-17-28-2)20(26)11-13-22/h10,18H,3-9,11-17H2,1-2H3,(H,23,27)
InChIKeyYWHRVWRQJYFDAR-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.69
Rot. Bonds8

About N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide

N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide (PubChem CID 91912796) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
PubChem CID91912796
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC NameN-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
SMILESCOCCN1C(=O)CCC2(C(=O)NCCN(C)C3CCCCC3)CCCC=C12
InChIInChI=1S/C22H37N3O3/c1-24(18-8-4-3-5-9-18)15-14-23-21(27)22-12-7-6-10-19(22)25(16-17-28-2)20(26)11-13-22/h10,18H,3-9,11-17H2,1-2H3,(H,23,27)
InChIKeyYWHRVWRQJYFDAR-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide (CID 91912796) is N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide is COCCN1C(=O)CCC2(C(=O)NCCN(C)C3CCCCC3)CCCC=C12.
What is the InChIKey of N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The InChIKey is YWHRVWRQJYFDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-24(18-8-4-3-5-9-18)15-14-23-21(27)22-12-7-6-10-19(22)25(16-17-28-2)20(26)11-13-22/h10,18H,3-9,11-17H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide has a molecular weight of 391.56 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2-methoxyethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91912796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).