(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H22N4O2 — CID 99577079

IUPAC(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC[C@@H]1c2ccccc2CCN1C(=O)Nc1cc(COC)ncn1
InChIInChI=1S/C18H22N4O2/c1-3-16-15-7-5-4-6-13(15)8-9-22(16)18(23)21-17-10-14(11-24-2)19-12-20-17/h4-7,10,12,16H,3,8-9,11H2,1-2H3,(H,19,20,21,23)/t16-/m1/s1
InChIKeyNCONPLUQRRAOLH-MRXNPFEDSA-N
MW326.40 g/mol
LogP3.16
Rot. Bonds4

About (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 99577079) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID99577079
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC[C@@H]1c2ccccc2CCN1C(=O)Nc1cc(COC)ncn1
InChIInChI=1S/C18H22N4O2/c1-3-16-15-7-5-4-6-13(15)8-9-22(16)18(23)21-17-10-14(11-24-2)19-12-20-17/h4-7,10,12,16H,3,8-9,11H2,1-2H3,(H,19,20,21,23)/t16-/m1/s1
InChIKeyNCONPLUQRRAOLH-MRXNPFEDSA-N
XLogP3.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
ethyl 2-[2-[(3,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274624
[5-(methoxymethyl)-1,2-oxazol-3-yl]-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75374453
ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711277
methyl 2-[2-(cyclohexylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346984
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
(2,4-dimethyl-1,3-oxazol-5-yl)-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71984216
(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 75499937
4-ethyl-N-[2-(2-methoxyethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47493448
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
(1S)-N-(2-cyclopropylpyrimidin-5-yl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97237067

Frequently Asked Questions

What is the IUPAC name of (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 99577079) is (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC[C@@H]1c2ccccc2CCN1C(=O)Nc1cc(COC)ncn1.
What is the InChIKey of (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NCONPLUQRRAOLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-16-15-7-5-4-6-13(15)8-9-22(16)18(23)21-17-10-14(11-24-2)19-12-20-17/h4-7,10,12,16H,3,8-9,11H2,1-2H3,(H,19,20,21,23)/t16-/m1/s1.
What are the key properties of (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 99577079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).