(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H21N5O2 — CID 136583018

IUPAC(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(-c2cnn(C)c2)no1
InChIInChI=1S/C19H21N5O2/c1-20-19(25)18-7-13-5-3-4-6-14(13)11-24(18)12-16-8-17(22-26-16)15-9-21-23(2)10-15/h3-6,8-10,18H,7,11-12H2,1-2H3,(H,20,25)/t18-/m0/s1
InChIKeyWKRQOZMMRAMJAM-SFHVURJKSA-N
MW351.41 g/mol
LogP1.75
Rot. Bonds4

About (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 136583018) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID136583018
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(-c2cnn(C)c2)no1
InChIInChI=1S/C19H21N5O2/c1-20-19(25)18-7-13-5-3-4-6-14(13)11-24(18)12-16-8-17(22-26-16)15-9-21-23(2)10-15/h3-6,8-10,18H,7,11-12H2,1-2H3,(H,20,25)/t18-/m0/s1
InChIKeyWKRQOZMMRAMJAM-SFHVURJKSA-N
XLogP1.75
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24581914
(3R)-N-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34202896
[(1R)-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 164640886
[2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 126780951
N-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47053628
(3R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34203188
(3S)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95265049
2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42944005
[1-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3-phenylpyrrolidin-3-yl]methanol
CID 154779704
5-(2-chloroethyl)-3-(1-methylpyrazol-4-yl)-1,2-oxazole
CID 130517133
2-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]ethanamine
CID 116642488
2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47021175

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 136583018) is (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(-c2cnn(C)c2)no1.
What is the InChIKey of (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WKRQOZMMRAMJAM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-20-19(25)18-7-13-5-3-4-6-14(13)11-24(18)12-16-8-17(22-26-16)15-9-21-23(2)10-15/h3-6,8-10,18H,7,11-12H2,1-2H3,(H,20,25)/t18-/m0/s1.
What are the key properties of (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-2-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 136583018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).