(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid

C26H34N2O2 — CID 44559974

IUPAC(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1c(Nc2ccccc2)cc2c(c1N)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C26H34N2O2/c1-16(2)22-20(28-18-9-6-5-7-10-18)13-17-15-25(3)11-8-12-26(4,24(29)30)21(25)14-19(17)23(22)27/h5-7,9-10,13,16,21,28H,8,11-12,14-15,27H2,1-4H3,(H,29,30)/t21-,25-,26-/m1/s1
InChIKeyGAQHRNDCFWFCHN-LPPUWEFUSA-N
MW406.57 g/mol
LogP6.13
Rot. Bonds4

About (1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid

(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (PubChem CID 44559974) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (1R,4aR,9aR)-8-amino-6-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-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
PubChem CID44559974
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1c(Nc2ccccc2)cc2c(c1N)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C26H34N2O2/c1-16(2)22-20(28-18-9-6-5-7-10-18)13-17-15-25(3)11-8-12-26(4,24(29)30)21(25)14-19(17)23(22)27/h5-7,9-10,13,16,21,28H,8,11-12,14-15,27H2,1-4H3,(H,29,30)/t21-,25-,26-/m1/s1
InChIKeyGAQHRNDCFWFCHN-LPPUWEFUSA-N
XLogP6.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,9aR)-8-amino-6-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-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (CID 44559974) is (1R,4aR,9aR)-8-amino-6-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-amino-6-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-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is CC(C)c1c(Nc2ccccc2)cc2c(c1N)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2.
What is the InChIKey of (1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The InChIKey is GAQHRNDCFWFCHN-LPPUWEFUSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-16(2)22-20(28-18-9-6-5-7-10-18)13-17-15-25(3)11-8-12-26(4,24(29)30)21(25)14-19(17)23(22)27/h5-7,9-10,13,16,21,28H,8,11-12,14-15,27H2,1-4H3,(H,29,30)/t21-,25-,26-/m1/s1.
What are the key properties of (1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid has a molecular weight of 406.57 g/mol, XLogP of 6.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is sourced from PubChem (CID 44559974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).