2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide

C19H28N2O — CID 69469254

IUPAC2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide
SMILESCC(C)CN1CCC2CC3C(=CC=C[C@H]3CC(N)=O)C=C2C1
InChIInChI=1S/C19H28N2O/c1-13(2)11-21-7-6-14-9-18-15(8-17(14)12-21)4-3-5-16(18)10-19(20)22/h3-5,8,13-14,16,18H,6-7,9-12H2,1-2H3,(H2,20,22)/t14?,16-,18?/m0/s1
InChIKeyDCNKMCUGZKBNEM-HQVVEAJESA-N
MW300.45 g/mol
LogP2.90
Rot. Bonds4

About 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide

2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide (PubChem CID 69469254) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide.

Molecular Properties

Compound Name2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide
PubChem CID69469254
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide
SMILESCC(C)CN1CCC2CC3C(=CC=C[C@H]3CC(N)=O)C=C2C1
InChIInChI=1S/C19H28N2O/c1-13(2)11-21-7-6-14-9-18-15(8-17(14)12-21)4-3-5-16(18)10-19(20)22/h3-5,8,13-14,16,18H,6-7,9-12H2,1-2H3,(H2,20,22)/t14?,16-,18?/m0/s1
InChIKeyDCNKMCUGZKBNEM-HQVVEAJESA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide?
The IUPAC name of 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide (CID 69469254) is 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide.
What is the SMILES notation for 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide?
The canonical SMILES for 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide is CC(C)CN1CCC2CC3C(=CC=C[C@H]3CC(N)=O)C=C2C1.
What is the InChIKey of 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide?
The InChIKey is DCNKMCUGZKBNEM-HQVVEAJESA-N. The full InChI is InChI=1S/C19H28N2O/c1-13(2)11-21-7-6-14-9-18-15(8-17(14)12-21)4-3-5-16(18)10-19(20)22/h3-5,8,13-14,16,18H,6-7,9-12H2,1-2H3,(H2,20,22)/t14?,16-,18?/m0/s1.
What are the key properties of 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide?
2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide has a molecular weight of 300.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide is sourced from PubChem (CID 69469254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).