(8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide

C30H40N4O7 — CID 121288097

About (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide

(8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide (PubChem CID 121288097) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide.

Molecular Properties

• Compound Name: (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide
• PubChem CID: 121288097
• Molecular Formula: C30H40N4O7
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.29
• IUPAC Name: (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide
• SMILES: CCCN(CC)C1CCN(C)c2c1cc(O)c1c2C[C@@H]2C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C1O
• InChI: InChI=1S/C30H40N4O7/c1-6-9-34(7-2)18-8-10-33(5)23-15(18)13-19(35)21-16(23)11-14-12-17-24(32(3)4)26(37)22(29(31)40)28(39)30(17,41)27(38)20(14)25(21)36/h13-14,17-18,24,35-36,39,41H,6-12H2,1-5H3,(H2,31,40)/t14-,17-,18?,24-,30+/m1/s1
• InChIKey: SIYCAESONCWJCD-KHYNJETJSA-N
• XLogP: 1.58
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide?

The IUPAC name of (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide (CID 121288097) is (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide.

What is the SMILES notation for (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide?

The canonical SMILES for (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide is CCCN(CC)C1CCN(C)c2c1cc(O)c1c2C[C@@H]2C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C1O.

What is the InChIKey of (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide?

The InChIKey is SIYCAESONCWJCD-KHYNJETJSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-6-9-34(7-2)18-8-10-33(5)23-15(18)13-19(35)21-16(23)11-14-12-17-24(32(3)4)26(37)22(29(31)40)28(39)30(17,41)27(38)20(14)25(21)36/h13-14,17-18,24,35-36,39,41H,6-12H2,1-5H3,(H2,31,40)/t14-,17-,18?,24-,30+/m1/s1.

What are the key properties of (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide?

(8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 1.58, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR,12R,12aR,13aS)-12-(dimethylamino)-4-[ethyl(propyl)amino]-6,7,8a,9-tetrahydroxy-1-methyl-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide is sourced from PubChem (CID 121288097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).