(3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H24N6O2 — CID 39983627

IUPAC(3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H24N6O2/c21-19(28)17-12-15-4-1-2-5-16(15)13-26(17)14-18(27)24-8-10-25(11-9-24)20-22-6-3-7-23-20/h1-7,17H,8-14H2,(H2,21,28)/t17-/m1/s1
InChIKeyNIHBHJYJVRGUQR-QGZVFWFLSA-N
MW380.45 g/mol
LogP0.04
Rot. Bonds4

About (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 39983627) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID39983627
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H24N6O2/c21-19(28)17-12-15-4-1-2-5-16(15)13-26(17)14-18(27)24-8-10-25(11-9-24)20-22-6-3-7-23-20/h1-7,17H,8-14H2,(H2,21,28)/t17-/m1/s1
InChIKeyNIHBHJYJVRGUQR-QGZVFWFLSA-N
XLogP0.04
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95586050
(3S)-2-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24567867
(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935267
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8591025
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
(3R)-1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 40693545
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381652
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99930615
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 39983627) is (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NIHBHJYJVRGUQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N6O2/c21-19(28)17-12-15-4-1-2-5-16(15)13-26(17)14-18(27)24-8-10-25(11-9-24)20-22-6-3-7-23-20/h1-7,17H,8-14H2,(H2,21,28)/t17-/m1/s1.
What are the key properties of (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 39983627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).