N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide

C20H25N5O3 — CID 118554028

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(NC2COC2)n1
InChIInChI=1S/C20H25N5O3/c26-17(11-25-6-5-14-3-1-2-4-15(14)10-25)7-22-20(27)18-8-21-9-19(24-18)23-16-12-28-13-16/h1-4,8-9,16-17,26H,5-7,10-13H2,(H,22,27)(H,23,24)/t17-/m0/s1
InChIKeyAVJRONUGDNOGQY-KRWDZBQOSA-N
MW383.45 g/mol
LogP0.44
Rot. Bonds7

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide (PubChem CID 118554028) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide
PubChem CID118554028
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(NC2COC2)n1
InChIInChI=1S/C20H25N5O3/c26-17(11-25-6-5-14-3-1-2-4-15(14)10-25)7-22-20(27)18-8-21-9-19(24-18)23-16-12-28-13-16/h1-4,8-9,16-17,26H,5-7,10-13H2,(H,22,27)(H,23,24)/t17-/m0/s1
InChIKeyAVJRONUGDNOGQY-KRWDZBQOSA-N
XLogP0.44
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Epz015666
CID 90241673
Gsk591
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CID 44438593
5-(4-(hydroxymethyl)piperidin-1-yl)-N-(2-methyl-2-phenylpropyl)pyrazine-2-carboxamide
CID 44438600
3-amino-6-[4-[(dimethylamino)methyl]phenyl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide
CID 168294210
5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide
CID 59191634
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]pyridine-4-carboxamide
CID 118553917
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide (CID 118554028) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(NC2COC2)n1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide?
The InChIKey is AVJRONUGDNOGQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-17(11-25-6-5-14-3-1-2-4-15(14)10-25)7-22-20(27)18-8-21-9-19(24-18)23-16-12-28-13-16/h1-4,8-9,16-17,26H,5-7,10-13H2,(H,22,27)(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 118554028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).