5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H32N2O7 — CID 118504968

About 5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118504968) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 118504968
• Molecular Formula: C27H32N2O7
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.22
• IUPAC Name: 5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(C(C)C3CC3)C21
• InChI: InChI=1S/C27H32N2O7/c1-10(12-8-9-12)16-15-11(2)13-6-5-7-14(30)17(13)22(31)18(15)24(33)27(36)20(16)21(29(3)4)23(32)19(25(27)34)26(28)35/h5-7,10-12,15-16,20-21,30-31,34,36H,8-9H2,1-4H3,(H2,28,35)
• InChIKey: PENPGOOHLYOUPR-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118504968) is 5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(C(C)C3CC3)C21.

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

The InChIKey is PENPGOOHLYOUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-10(12-8-9-12)16-15-11(2)13-6-5-7-14(30)17(13)22(31)18(15)24(33)27(36)20(16)21(29(3)4)23(32)19(25(27)34)26(28)35/h5-7,10-12,15-16,20-21,30-31,34,36H,8-9H2,1-4H3,(H2,28,35).

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

5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 1.80, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-cyclopropylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118504968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).