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

C26H32N2O4 — CID 44559988

IUPAC(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1c(Nc2ccccc2)cc2c(c1[N+](=O)[O-])C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C26H32N2O4/c1-16(2)22-20(27-18-9-6-5-7-10-18)13-17-15-25(3)11-8-12-26(4,24(29)30)21(25)14-19(17)23(22)28(31)32/h5-7,9-10,13,16,21,27H,8,11-12,14-15H2,1-4H3,(H,29,30)/t21-,25-,26-/m1/s1
InChIKeyLVTHWMRANIRNGD-LPPUWEFUSA-N
MW436.55 g/mol
LogP6.46
Rot. Bonds5

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

(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (PubChem CID 44559988) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-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-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
PubChem CID44559988
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
SMILESCC(C)c1c(Nc2ccccc2)cc2c(c1[N+](=O)[O-])C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2
InChIInChI=1S/C26H32N2O4/c1-16(2)22-20(27-18-9-6-5-7-10-18)13-17-15-25(3)11-8-12-26(4,24(29)30)21(25)14-19(17)23(22)28(31)32/h5-7,9-10,13,16,21,27H,8,11-12,14-15H2,1-4H3,(H,29,30)/t21-,25-,26-/m1/s1
InChIKeyLVTHWMRANIRNGD-LPPUWEFUSA-N
XLogP6.46
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-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-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid (CID 44559988) is (1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-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-8-nitro-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-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is CC(C)c1c(Nc2ccccc2)cc2c(c1[N+](=O)[O-])C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)C2.
What is the InChIKey of (1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
The InChIKey is LVTHWMRANIRNGD-LPPUWEFUSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-16(2)22-20(27-18-9-6-5-7-10-18)13-17-15-25(3)11-8-12-26(4,24(29)30)21(25)14-19(17)23(22)28(31)32/h5-7,9-10,13,16,21,27H,8,11-12,14-15H2,1-4H3,(H,29,30)/t21-,25-,26-/m1/s1.
What are the key properties of (1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid?
(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,9aR)-6-anilino-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid is sourced from PubChem (CID 44559988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).