(3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H22N2O4 — CID 96570537

IUPAC(3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC[C@](C)(O)c1ccco1
InChIInChI=1S/C19H22N2O4/c1-13(22)21-11-15-7-4-3-6-14(15)10-16(21)18(23)20-12-19(2,24)17-8-5-9-25-17/h3-9,16,24H,10-12H2,1-2H3,(H,20,23)/t16-,19+/m1/s1
InChIKeyXWPNOSOGCMNSRH-APWZRJJASA-N
MW342.40 g/mol
LogP1.58
Rot. Bonds4

About (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 96570537) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID96570537
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC[C@](C)(O)c1ccco1
InChIInChI=1S/C19H22N2O4/c1-13(22)21-11-15-7-4-3-6-14(15)10-16(21)18(23)20-12-19(2,24)17-8-5-9-25-17/h3-9,16,24H,10-12H2,1-2H3,(H,20,23)/t16-,19+/m1/s1
InChIKeyXWPNOSOGCMNSRH-APWZRJJASA-N
XLogP1.58
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-acetyl-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126780546
N-[2-(furan-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 71782530
2-[[2-(furan-2-yl)-2-hydroxypropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976425
(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95152790
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
(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95293253
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
N-[2-(furan-2-yl)-2-hydroxypropyl]benzamide
CID 111482452
2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4879151
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl N-[2-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 121085806

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 96570537) is (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC[C@](C)(O)c1ccco1.
What is the InChIKey of (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XWPNOSOGCMNSRH-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(22)21-11-15-7-4-3-6-14(15)10-16(21)18(23)20-12-19(2,24)17-8-5-9-25-17/h3-9,16,24H,10-12H2,1-2H3,(H,20,23)/t16-,19+/m1/s1.
What are the key properties of (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-N-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 96570537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).