(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid

C26H33NO2 — CID 44559987

IUPAC(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1Nc1ccccc1)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C26H33NO2/c1-17(2)20-12-11-18-16-25(3)13-8-14-26(4,24(28)29)22(25)15-21(18)23(20)27-19-9-6-5-7-10-19/h5-7,9-12,17,22,27H,8,13-16H2,1-4H3,(H,28,29)/t22-,25-,26-/m1/s1
InChIKeyAWVHHUSDBBJLHY-DNRSQYFGSA-N
MW391.56 g/mol
LogP6.55
Rot. Bonds4

About (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid

(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (PubChem CID 44559987) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
PubChem CID44559987
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1Nc1ccccc1)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C26H33NO2/c1-17(2)20-12-11-18-16-25(3)13-8-14-26(4,24(28)29)22(25)15-21(18)23(20)27-19-9-6-5-7-10-19/h5-7,9-12,17,22,27H,8,13-16H2,1-4H3,(H,28,29)/t22-,25-,26-/m1/s1
InChIKeyAWVHHUSDBBJLHY-DNRSQYFGSA-N
XLogP6.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid with MolForge

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Related Compounds

Ono-AE3-208
CID 10111831
3-[2-(Anilinocarbonyl)-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
CID 2803729
3-{2-[(3,4-Dimethylanilino)carbonyl]-3,5-dimethylphenyl}-2,2-dimethylpropanoic acid
CID 2803736
4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid
CID 14186480
16-(Anilinocarbonyl)tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2832414
2-[6-[4-(Phenylcarbamoylamino)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 71061822
N-(2,5-dimethylphenyl)-11-methyl-9,10-dihydro-9,10-ethanoanthracene-11-carboxamide
CID 3104475
(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559974
(1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559981
(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559986
(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559988
3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoic acid
CID 44572997

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The IUPAC name of (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (CID 44559987) is (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is CC(C)c1ccc2c(c1Nc1ccccc1)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2.
What is the InChIKey of (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The InChIKey is AWVHHUSDBBJLHY-DNRSQYFGSA-N. The full InChI is InChI=1S/C26H33NO2/c1-17(2)20-12-11-18-16-25(3)13-8-14-26(4,24(28)29)22(25)15-21(18)23(20)27-19-9-6-5-7-10-19/h5-7,9-12,17,22,27H,8,13-16H2,1-4H3,(H,28,29)/t22-,25-,26-/m1/s1.
What are the key properties of (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid has a molecular weight of 391.56 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is sourced from PubChem (CID 44559987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).