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

C32H32N2O4 — CID 20606632

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

(4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 20606632) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate
• PubChem CID: 20606632
• Molecular Formula: C32H32N2O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.24
• IUPAC Name: (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate
• SMILES: Cc1ccc(OC(=O)c2cc(NC3CCC4CCCCC4C3)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C32H32N2O4/c1-18-10-14-22(15-11-18)38-32(37)25-17-26(34-21-13-12-19-6-2-3-7-20(19)16-21)27-28(29(25)33)31(36)24-9-5-4-8-23(24)30(27)35/h4-5,8-11,14-15,17,19-21,34H,2-3,6-7,12-13,16,33H2,1H3
• InChIKey: MSLPZWQDTBIOCO-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate?

The IUPAC name of (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate (CID 20606632) is (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate.

What is the SMILES notation for (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate?

The canonical SMILES for (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate is Cc1ccc(OC(=O)c2cc(NC3CCC4CCCCC4C3)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate?

The InChIKey is MSLPZWQDTBIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-18-10-14-22(15-11-18)38-32(37)25-17-26(34-21-13-12-19-6-2-3-7-20(19)16-21)27-28(29(25)33)31(36)24-9-5-4-8-23(24)30(27)35/h4-5,8-11,14-15,17,19-21,34H,2-3,6-7,12-13,16,33H2,1H3.

What are the key properties of (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate?

(4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 20606632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).