(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

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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).