2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H26N4O3 — CID 55381652

IUPAC2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1CC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H26N4O3/c20-18(25)16-10-13-6-4-5-7-14(13)11-23(16)12-17(24)22-19(26)21-15-8-2-1-3-9-15/h4-7,15-16H,1-3,8-12H2,(H2,20,25)(H2,21,22,24,26)
InChIKeyMNMKFKGUWMFWFT-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.06
Rot. Bonds4

About 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55381652) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55381652
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1CC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H26N4O3/c20-18(25)16-10-13-6-4-5-7-14(13)11-23(16)12-17(24)22-19(26)21-15-8-2-1-3-9-15/h4-7,15-16H,1-3,8-12H2,(H2,20,25)(H2,21,22,24,26)
InChIKeyMNMKFKGUWMFWFT-UHFFFAOYSA-N
XLogP1.06
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8896823
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
(3R)-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39965035
(3S)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934491
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
(3S)-2-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55926915
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
N-(cyclopentylcarbamoyl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 51170796
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56810198
(3R)-2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94343770

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55381652) is 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)C1Cc2ccccc2CN1CC(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MNMKFKGUWMFWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c20-18(25)16-10-13-6-4-5-7-14(13)11-23(16)12-17(24)22-19(26)21-15-8-2-1-3-9-15/h4-7,15-16H,1-3,8-12H2,(H2,20,25)(H2,21,22,24,26).
What are the key properties of 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55381652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).