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

C26H33NO2 — CID 44559986

IUPAC(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1Nc1ccccc1)C[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C2
InChIInChI=1S/C26H33NO2/c1-17(2)21-13-18-15-23-25(3,11-8-12-26(23,4)24(28)29)16-19(18)14-22(21)27-20-9-6-5-7-10-20/h5-7,9-10,13-14,17,23,27H,8,11-12,15-16H2,1-4H3,(H,28,29)/t23-,25-,26-/m1/s1
InChIKeyFIUGTKXGHWQTPV-LGPLSSKUSA-N
MW391.56 g/mol
LogP6.55
Rot. Bonds4

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

(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (PubChem CID 44559986) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (1R,4aR,9aR)-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)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
PubChem CID44559986
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1Nc1ccccc1)C[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C2
InChIInChI=1S/C26H33NO2/c1-17(2)21-13-18-15-23-25(3,11-8-12-26(23,4)24(28)29)16-19(18)14-22(21)27-20-9-6-5-7-10-20/h5-7,9-10,13-14,17,23,27H,8,11-12,15-16H2,1-4H3,(H,28,29)/t23-,25-,26-/m1/s1
InChIKeyFIUGTKXGHWQTPV-LGPLSSKUSA-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)-6-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

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CID 23157191
CID 23157191
CID 11839058
CID 11839058
CID 54583099
CID 54583099
CID 71061822
CID 71061822
CID 44559974
CID 44559974
CID 44559981
CID 44559981
CID 44559987
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CID 44559988
CID 44559988

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,9aR)-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)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (CID 44559986) is (1R,4aR,9aR)-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)-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)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is CC(C)c1cc2c(cc1Nc1ccccc1)C[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C2.
What is the InChIKey of (1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The InChIKey is FIUGTKXGHWQTPV-LGPLSSKUSA-N. The full InChI is InChI=1S/C26H33NO2/c1-17(2)21-13-18-15-23-25(3,11-8-12-26(23,4)24(28)29)16-19(18)14-22(21)27-20-9-6-5-7-10-20/h5-7,9-10,13-14,17,23,27H,8,11-12,15-16H2,1-4H3,(H,28,29)/t23-,25-,26-/m1/s1.
What are the key properties of (1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
(1R,4aR,9aR)-6-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)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is sourced from PubChem (CID 44559986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).