(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H22N4O2 — CID 97085974

IUPAC(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)n1cc(NC(=O)N2CCc3ccccc3[C@H]2CO)cn1
InChIInChI=1S/C17H22N4O2/c1-12(2)21-10-14(9-18-21)19-17(23)20-8-7-13-5-3-4-6-15(13)16(20)11-22/h3-6,9-10,12,16,22H,7-8,11H2,1-2H3,(H,19,23)/t16-/m1/s1
InChIKeyLDDNNPFVPVGVTH-MRXNPFEDSA-N
MW314.39 g/mol
LogP2.59
Rot. Bonds3

About (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97085974) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97085974
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)n1cc(NC(=O)N2CCc3ccccc3[C@H]2CO)cn1
InChIInChI=1S/C17H22N4O2/c1-12(2)21-10-14(9-18-21)19-17(23)20-8-7-13-5-3-4-6-15(13)16(20)11-22/h3-6,9-10,12,16,22H,7-8,11H2,1-2H3,(H,19,23)/t16-/m1/s1
InChIKeyLDDNNPFVPVGVTH-MRXNPFEDSA-N
XLogP2.59
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(2-cyclopropylpyrimidin-5-yl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97237067
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 99822666
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917199
1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75427125
(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97088774
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 86798437
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71855307
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
CID 126809233
1-(hydroxymethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110012858

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97085974) is (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)n1cc(NC(=O)N2CCc3ccccc3[C@H]2CO)cn1.
What is the InChIKey of (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LDDNNPFVPVGVTH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)21-10-14(9-18-21)19-17(23)20-8-7-13-5-3-4-6-15(13)16(20)11-22/h3-6,9-10,12,16,22H,7-8,11H2,1-2H3,(H,19,23)/t16-/m1/s1.
What are the key properties of (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97085974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).