(3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H32N4O3 — CID 55934493

IUPAC(3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CN1CCOC(CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)C1
InChIInChI=1S/C21H32N4O3/c1-15(2)11-24-7-8-28-18(13-24)10-23-20(26)14-25-12-17-6-4-3-5-16(17)9-19(25)21(22)27/h3-6,15,18-19H,7-14H2,1-2H3,(H2,22,27)(H,23,26)/t18?,19-/m0/s1
InChIKeyCBVVJEAPAZFVGU-GGYWPGCISA-N
MW388.51 g/mol
LogP0.37
Rot. Bonds7

About (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55934493) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55934493
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CN1CCOC(CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)C1
InChIInChI=1S/C21H32N4O3/c1-15(2)11-24-7-8-28-18(13-24)10-23-20(26)14-25-12-17-6-4-3-5-16(17)9-19(25)21(22)27/h3-6,15,18-19H,7-14H2,1-2H3,(H2,22,27)(H,23,26)/t18?,19-/m0/s1
InChIKeyCBVVJEAPAZFVGU-GGYWPGCISA-N
XLogP0.37
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-phenylsulfanylacetamide
CID 78812434
(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95586050
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 39485748
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 75466609
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24642400
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 55402241
N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-2,2-diphenylacetamide
CID 7995361
2-[benzenesulfonyl(methyl)amino]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 55622876
2-(3,4-difluorophenyl)sulfanyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 51216467
2-methyl-N-[1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 55849752
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 55398239
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55934493) is (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)CN1CCOC(CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)C1.
What is the InChIKey of (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CBVVJEAPAZFVGU-GGYWPGCISA-N. The full InChI is InChI=1S/C21H32N4O3/c1-15(2)11-24-7-8-28-18(13-24)10-23-20(26)14-25-12-17-6-4-3-5-16(17)9-19(25)21(22)27/h3-6,15,18-19H,7-14H2,1-2H3,(H2,22,27)(H,23,26)/t18?,19-/m0/s1.
What are the key properties of (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55934493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).