6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid

C28H33NO2 — CID 70182299

IUPAC6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid
SMILESCc1cc2c(cc1C13CC1CCC3=Cc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H33NO2/c1-17-12-23-24(27(4,5)11-10-26(23,2)3)14-22(17)28-15-20(28)8-7-19(28)13-21-9-6-18(16-29-21)25(30)31/h6,9,12-14,16,20H,7-8,10-11,15H2,1-5H3,(H,30,31)
InChIKeyDKTNFRBAYRYHTH-UHFFFAOYSA-N
MW415.58 g/mol
LogP6.57
Rot. Bonds3

About 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid

6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid (PubChem CID 70182299) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid
PubChem CID70182299
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid
SMILESCc1cc2c(cc1C13CC1CCC3=Cc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H33NO2/c1-17-12-23-24(27(4,5)11-10-26(23,2)3)14-22(17)28-15-20(28)8-7-19(28)13-21-9-6-18(16-29-21)25(30)31/h6,9,12-14,16,20H,7-8,10-11,15H2,1-5H3,(H,30,31)
InChIKeyDKTNFRBAYRYHTH-UHFFFAOYSA-N
XLogP6.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]pyridine-3-carboxylic acid
CID 58641946
6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]pyridine-3-carboxylic acid
CID 70188228
4-[2-methoxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]benzoic acid
CID 70181478
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
2-[1-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)cyclopropyl]pyrimidine-5-carboxylic acid
CID 135239959
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971
6-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)pyridine-3-carboxylic acid
CID 102277539
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568
6-[[3-(3-carboxypropoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylic acid
CID 22252722
5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid
CID 19002108
ethyl 4-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hex-2-enyl]methyl]benzoate
CID 70182258

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid (CID 70182299) is 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid is Cc1cc2c(cc1C13CC1CCC3=Cc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid?
The InChIKey is DKTNFRBAYRYHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-17-12-23-24(27(4,5)11-10-26(23,2)3)14-22(17)28-15-20(28)8-7-19(28)13-21-9-6-18(16-29-21)25(30)31/h6,9,12-14,16,20H,7-8,10-11,15H2,1-5H3,(H,30,31).
What are the key properties of 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid?
6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid has a molecular weight of 415.58 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanylidene]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70182299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).