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

C19H26N2O3 — CID 111485754

IUPAC2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)NCC1(O)CCCCC1
InChIInChI=1S/C19H26N2O3/c1-14(22)21-12-16-8-4-3-7-15(16)11-17(21)18(23)20-13-19(24)9-5-2-6-10-19/h3-4,7-8,17,24H,2,5-6,9-13H2,1H3,(H,20,23)
InChIKeyFVXACTKEZVCRJP-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.77
Rot. Bonds3

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

2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 111485754) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID111485754
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)NCC1(O)CCCCC1
InChIInChI=1S/C19H26N2O3/c1-14(22)21-12-16-8-4-3-7-15(16)11-17(21)18(23)20-13-19(24)9-5-2-6-10-19/h3-4,7-8,17,24H,2,5-6,9-13H2,1H3,(H,20,23)
InChIKeyFVXACTKEZVCRJP-UHFFFAOYSA-N
XLogP1.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 111485754) is 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2CC1C(=O)NCC1(O)CCCCC1.
What is the InChIKey of 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FVXACTKEZVCRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14(22)21-12-16-8-4-3-7-15(16)11-17(21)18(23)20-13-19(24)9-5-2-6-10-19/h3-4,7-8,17,24H,2,5-6,9-13H2,1H3,(H,20,23).
What are the key properties of 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 111485754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).