3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide

C29H36N2O2 — CID 3955935

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide
SMILESCC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4ccccc24)CCC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H36N2O2/c1-28(2,3)21-16-18(17-22(27(21)33)29(4,5)6)14-15-25(32)31-26-19-10-7-8-12-23(19)30-24-13-9-11-20(24)26/h7-8,10,12,16-17,33H,9,11,13-15H2,1-6H3,(H,30,31,32)
InChIKeyFPKBZLCTECEDDK-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.60
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide (PubChem CID 3955935) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide
PubChem CID3955935
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide
SMILESCC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4ccccc24)CCC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H36N2O2/c1-28(2,3)21-16-18(17-22(27(21)33)29(4,5)6)14-15-25(32)31-26-19-10-7-8-12-23(19)30-24-13-9-11-20(24)26/h7-8,10,12,16-17,33H,9,11,13-15H2,1-6H3,(H,30,31,32)
InChIKeyFPKBZLCTECEDDK-UHFFFAOYSA-N
XLogP6.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide with MolForge

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methylquinolin-4-yl)propanamide
CID 3095476
N-(1,2,3,4-tetrahydroacridin-9-yl)pentanamide
CID 14880986
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(dimethylamino)acetamide;oxalic acid
CID 44784201
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-diethylazanium
CID 7046168
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;7-methyl-1,2,3,4-tetrahydroacridin-9-amine
CID 3095485
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate
CID 44657081
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-pyrrolidin-1-ylacetamide;oxalic acid
CID 6456059
2-(2-oxopyrrolidin-1-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)acetamide
CID 3078989
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)
CID 44658222
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 118527259
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate
CID 44659981

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide (CID 3955935) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide is CC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4ccccc24)CCC3)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide?
The InChIKey is FPKBZLCTECEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-28(2,3)21-16-18(17-22(27(21)33)29(4,5)6)14-15-25(32)31-26-19-10-7-8-12-23(19)30-24-13-9-11-20(24)26/h7-8,10,12,16-17,33H,9,11,13-15H2,1-6H3,(H,30,31,32).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide has a molecular weight of 444.62 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide is sourced from PubChem (CID 3955935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).