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

C29H38N4O7 — CID 121288091

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

(8aR,12R,12aR,13aS)-12-(dimethylamino)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide (PubChem CID 121288091) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is (8aR,12R,12aR,13aS)-12-(dimethylamino)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-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)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide
• PubChem CID: 121288091
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: (8aR,12R,12aR,13aS)-12-(dimethylamino)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide
• SMILES: CC(C)N(C)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/C29H38N4O7/c1-12(2)33(6)17-7-8-32(5)22-14(17)11-18(34)20-15(22)9-13-10-16-23(31(3)4)25(36)21(28(30)39)27(38)29(16,40)26(37)19(13)24(20)35/h11-13,16-17,23,34-35,38,40H,7-10H2,1-6H3,(H2,30,39)/t13-,16-,17?,23-,29+/m1/s1
• InChIKey: XBDDUMSVZIDQSK-WLBONDLXSA-N
• XLogP: 1.19
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	1.19
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)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-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)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide (CID 121288091) is (8aR,12R,12aR,13aS)-12-(dimethylamino)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-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)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-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)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide is CC(C)N(C)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)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide?

The InChIKey is XBDDUMSVZIDQSK-WLBONDLXSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-12(2)33(6)17-7-8-32(5)22-14(17)11-18(34)20-15(22)9-13-10-16-23(31(3)4)25(36)21(28(30)39)27(38)29(16,40)26(37)19(13)24(20)35/h11-13,16-17,23,34-35,38,40H,7-10H2,1-6H3,(H2,30,39)/t13-,16-,17?,23-,29+/m1/s1.

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

(8aR,12R,12aR,13aS)-12-(dimethylamino)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 1.19, 4 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)-6,7,8a,9-tetrahydroxy-1-methyl-4-[methyl(propan-2-yl)amino]-8,11-dioxo-2,3,4,12,12a,13,13a,14-octahydroanthra[3,2-h]quinoline-10-carboxamide is sourced from PubChem (CID 121288091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).