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

C32H38N2O2 — CID 44559981

IUPAC(1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1c(Nc2ccccc2)cc2c(c1Nc1ccccc1)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C32H38N2O2/c1-21(2)28-26(33-23-12-7-5-8-13-23)18-22-20-31(3)16-11-17-32(4,30(35)36)27(31)19-25(22)29(28)34-24-14-9-6-10-15-24/h5-10,12-15,18,21,27,33-34H,11,16-17,19-20H2,1-4H3,(H,35,36)/t27-,31-,32-/m1/s1
InChIKeyZXMPYKPQYSJGMS-MBYALERHSA-N
MW482.67 g/mol
LogP8.29
Rot. Bonds6

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

(1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (PubChem CID 44559981) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
PubChem CID44559981
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name(1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1c(Nc2ccccc2)cc2c(c1Nc1ccccc1)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C32H38N2O2/c1-21(2)28-26(33-23-12-7-5-8-13-23)18-22-20-31(3)16-11-17-32(4,30(35)36)27(31)19-25(22)29(28)34-24-14-9-6-10-15-24/h5-10,12-15,18,21,27,33-34H,11,16-17,19-20H2,1-4H3,(H,35,36)/t27-,31-,32-/m1/s1
InChIKeyZXMPYKPQYSJGMS-MBYALERHSA-N
XLogP8.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The IUPAC name of (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) is (1R,4aR,9aR)-6,8-dianilino-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)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is CC(C)c1c(Nc2ccccc2)cc2c(c1Nc1ccccc1)C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2.
What is the InChIKey of (1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The InChIKey is ZXMPYKPQYSJGMS-MBYALERHSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-21(2)28-26(33-23-12-7-5-8-13-23)18-22-20-31(3)16-11-17-32(4,30(35)36)27(31)19-25(22)29(28)34-24-14-9-6-10-15-24/h5-10,12-15,18,21,27,33-34H,11,16-17,19-20H2,1-4H3,(H,35,36)/t27-,31-,32-/m1/s1.
What are the key properties of (1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
(1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid has a molecular weight of 482.67 g/mol, XLogP of 8.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,9aR)-6,8-dianilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is sourced from PubChem (CID 44559981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).