N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide

C21H24N4O4 — CID 170379834

IUPACN-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1cnc2c(c1)NC(=O)CO2)[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H24N4O4/c1-13(18(26)11-25-7-6-14-4-2-3-5-15(14)10-25)23-20(28)16-8-17-21(22-9-16)29-12-19(27)24-17/h2-5,8-9,13,18,26H,6-7,10-12H2,1H3,(H,23,28)(H,24,27)/t13-,18+/m1/s1
InChIKeyNTJNGNVDDVKOLZ-ACJLOTCBSA-N
MW396.45 g/mol
LogP0.95
Rot. Bonds5

About N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide

N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide (PubChem CID 170379834) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
PubChem CID170379834
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1cnc2c(c1)NC(=O)CO2)[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H24N4O4/c1-13(18(26)11-25-7-6-14-4-2-3-5-15(14)10-25)23-20(28)16-8-17-21(22-9-16)29-12-19(27)24-17/h2-5,8-9,13,18,26H,6-7,10-12H2,1H3,(H,23,28)(H,24,27)/t13-,18+/m1/s1
InChIKeyNTJNGNVDDVKOLZ-ACJLOTCBSA-N
XLogP0.95
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide with MolForge

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
CID 136519830
(1R,1aR,7bS)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-2-oxo-1,1a,3,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-5-carboxamide
CID 167003730
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 118553879
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2H-triazole-4-carboxamide
CID 95707705
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-pyrazin-2-ylbenzamide
CID 125166524
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 97112518
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 50964315
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(propan-2-ylamino)pyridine-4-carboxamide;propane
CID 145015056
5-cyclohexyl-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
CID 131914240
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
CID 167003504

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide?
The IUPAC name of N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide (CID 170379834) is N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide.
What is the SMILES notation for N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide?
The canonical SMILES for N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide is C[C@@H](NC(=O)c1cnc2c(c1)NC(=O)CO2)[C@@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide?
The InChIKey is NTJNGNVDDVKOLZ-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13(18(26)11-25-7-6-14-4-2-3-5-15(14)10-25)23-20(28)16-8-17-21(22-9-16)29-12-19(27)24-17/h2-5,8-9,13,18,26H,6-7,10-12H2,1H3,(H,23,28)(H,24,27)/t13-,18+/m1/s1.
What are the key properties of N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide?
N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]-2-oxo-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide is sourced from PubChem (CID 170379834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).