2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C24H30N2O2 — CID 68712464

IUPAC2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2C1C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H30N2O2/c1-15(2)19-11-8-12-20(16(3)4)22(19)25-24(28)23-21-10-7-6-9-18(21)13-14-26(23)17(5)27/h6-12,15-16,23H,13-14H2,1-5H3,(H,25,28)
InChIKeyORBDUBHMOCLISV-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.02
Rot. Bonds4

About 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 68712464) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID68712464
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2C1C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H30N2O2/c1-15(2)19-11-8-12-20(16(3)4)22(19)25-24(28)23-21-10-7-6-9-18(21)13-14-26(23)17(5)27/h6-12,15-16,23H,13-14H2,1-5H3,(H,25,28)
InChIKeyORBDUBHMOCLISV-UHFFFAOYSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68711069
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838203
2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167554
2-acetyl-N,N-diethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014905
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 73295228
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126750078
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101655
2-acetyl-N-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167550
N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 68712464) is 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)N1CCc2ccccc2C1C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is ORBDUBHMOCLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-15(2)19-11-8-12-20(16(3)4)22(19)25-24(28)23-21-10-7-6-9-18(21)13-14-26(23)17(5)27/h6-12,15-16,23H,13-14H2,1-5H3,(H,25,28).
What are the key properties of 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 68712464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).