1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate

C33H34N2O4 — CID 19838610

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate
SMILESCc1ccc(CNc2cc(C(=O)OC3CCC4CCCCC4C3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H34N2O4/c1-19-10-12-20(13-11-19)18-35-27-17-26(33(38)39-23-15-14-21-6-2-3-7-22(21)16-23)30(34)29-28(27)31(36)24-8-4-5-9-25(24)32(29)37/h4-5,8-13,17,21-23,35H,2-3,6-7,14-16,18,34H2,1H3
InChIKeyUHWIYOYEWCKNJT-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.48
Rot. Bonds5

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate (PubChem CID 19838610) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate
PubChem CID19838610
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate
SMILESCc1ccc(CNc2cc(C(=O)OC3CCC4CCCCC4C3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H34N2O4/c1-19-10-12-20(13-11-19)18-35-27-17-26(33(38)39-23-15-14-21-6-2-3-7-22(21)16-23)30(34)29-28(27)31(36)24-8-4-5-9-25(24)32(29)37/h4-5,8-13,17,21-23,35H,2-3,6-7,14-16,18,34H2,1H3
InChIKeyUHWIYOYEWCKNJT-UHFFFAOYSA-N
XLogP6.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate 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 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate (CID 19838610) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate is Cc1ccc(CNc2cc(C(=O)OC3CCC4CCCCC4C3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is UHWIYOYEWCKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-19-10-12-20(13-11-19)18-35-27-17-26(33(38)39-23-15-14-21-6-2-3-7-22(21)16-23)30(34)29-28(27)31(36)24-8-4-5-9-25(24)32(29)37/h4-5,8-13,17,21-23,35H,2-3,6-7,14-16,18,34H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 19838610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).