1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid

C22H29NO3 — CID 91499407

IUPAC1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2
InChIInChI=1S/C22H29NO3/c1-14-10-16-13-22(2,3)23-19(18(16)11-17(14)21(25)26)12-20(24)15-8-6-4-5-7-9-15/h10-11,15H,4-9,12-13H2,1-3H3,(H,25,26)
InChIKeyMBVSNHDNQMWBEL-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.75
Rot. Bonds4

About 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid

1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid (PubChem CID 91499407) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid
PubChem CID91499407
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2
InChIInChI=1S/C22H29NO3/c1-14-10-16-13-22(2,3)23-19(18(16)11-17(14)21(25)26)12-20(24)15-8-6-4-5-7-9-15/h10-11,15H,4-9,12-13H2,1-3H3,(H,25,26)
InChIKeyMBVSNHDNQMWBEL-UHFFFAOYSA-N
XLogP4.75
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid?
The IUPAC name of 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid (CID 91499407) is 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid is Cc1cc2c(cc1C(=O)O)C(CC(=O)C1CCCCCC1)=NC(C)(C)C2.
What is the InChIKey of 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid?
The InChIKey is MBVSNHDNQMWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-14-10-16-13-22(2,3)23-19(18(16)11-17(14)21(25)26)12-20(24)15-8-6-4-5-7-9-15/h10-11,15H,4-9,12-13H2,1-3H3,(H,25,26).
What are the key properties of 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid?
1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 91499407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).