(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H22N2O2 — CID 95292302

IUPAC(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1cccc(C)c1
InChIInChI=1S/C20H22N2O2/c1-14-6-5-7-16(10-14)12-21-20(24)19-11-17-8-3-4-9-18(17)13-22(19)15(2)23/h3-10,19H,11-13H2,1-2H3,(H,21,24)/t19-/m1/s1
InChIKeyPNERHTVPRWJDEM-LJQANCHMSA-N
MW322.41 g/mol
LogP2.58
Rot. Bonds3

About (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95292302) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95292302
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1cccc(C)c1
InChIInChI=1S/C20H22N2O2/c1-14-6-5-7-16(10-14)12-21-20(24)19-11-17-8-3-4-9-18(17)13-22(19)15(2)23/h3-10,19H,11-13H2,1-2H3,(H,21,24)/t19-/m1/s1
InChIKeyPNERHTVPRWJDEM-LJQANCHMSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyl-N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154744053
(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507
N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091394
tert-butyl 3-[(3-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900995
(3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47066885
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111485754
N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 145426086
methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824669
(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39966786
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95292302) is (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1cccc(C)c1.
What is the InChIKey of (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PNERHTVPRWJDEM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-6-5-7-16(10-14)12-21-20(24)19-11-17-8-3-4-9-18(17)13-22(19)15(2)23/h3-10,19H,11-13H2,1-2H3,(H,21,24)/t19-/m1/s1.
What are the key properties of (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95292302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).