9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H43N3O7 — CID 76793400

About 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 76793400) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 76793400
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCC2CCCCC2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C32H43N3O7/c1-34(2)21-15-17(12-8-11-16-9-6-5-7-10-16)26(36)23-19(21)13-18-14-20-25(35(3)4)28(38)24(31(33)41)30(40)32(20,42)29(39)22(18)27(23)37/h15-16,18,20,25,36-37,40,42H,5-14H2,1-4H3,(H2,33,41)
• InChIKey: BARTZFZCFLSIGB-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 76793400) is 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCCC2CCCCC2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BARTZFZCFLSIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-34(2)21-15-17(12-8-11-16-9-6-5-7-10-16)26(36)23-19(21)13-18-14-20-25(35(3)4)28(38)24(31(33)41)30(40)32(20,42)29(39)22(18)27(23)37/h15-16,18,20,25,36-37,40,42H,5-14H2,1-4H3,(H2,33,41).

What are the key properties of 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 581.71 g/mol, XLogP of 2.93, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 76793400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).