(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H27N3O3 — CID 95293253

IUPAC(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C19H27N3O3/c1-15(23)22-14-17-6-3-2-5-16(17)13-18(22)19(24)20-7-4-8-21-9-11-25-12-10-21/h2-3,5-6,18H,4,7-14H2,1H3,(H,20,24)/t18-/m0/s1
InChIKeyUFGLPOQHDLXNCB-SFHVURJKSA-N
MW345.44 g/mol
LogP0.80
Rot. Bonds5

About (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95293253) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95293253
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C19H27N3O3/c1-15(23)22-14-17-6-3-2-5-16(17)13-18(22)19(24)20-7-4-8-21-9-11-25-12-10-21/h2-3,5-6,18H,4,7-14H2,1H3,(H,20,24)/t18-/m0/s1
InChIKeyUFGLPOQHDLXNCB-SFHVURJKSA-N
XLogP0.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95152790
2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55742369
2-acetyl-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126780546
1-acetyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
CID 20954390
methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2476653
(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39966786
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-(4-morpholin-4-ylbutyl)urea
CID 86939027
(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
CID 92765074
(1S,2S)-1-(dichloromethyl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 7038980
2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111485754
(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95292302
(3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 96570537

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95293253) is (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCN1CCOCC1.
What is the InChIKey of (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UFGLPOQHDLXNCB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-15(23)22-14-17-6-3-2-5-16(17)13-18(22)19(24)20-7-4-8-21-9-11-25-12-10-21/h2-3,5-6,18H,4,7-14H2,1H3,(H,20,24)/t18-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95293253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).