(6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide

C26H34N4O7 — CID 121287975

About (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide

(6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 121287975) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• PubChem CID: 121287975
• Molecular Formula: C26H34N4O7
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• SMILES: CCCN(CCC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cnc(N(C)C)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C26H34N4O7/c1-5-7-30(8-6-2)19-14-10-12-9-13-17(15(31)11-28-25(13)29(3)4)20(32)16(12)22(34)26(14,37)23(35)18(21(19)33)24(27)36/h11-12,14,19,31-32,35,37H,5-10H2,1-4H3,(H2,27,36)/t12-,14-,19-,26-/m0/s1
• InChIKey: RQKOKQWYTSAKKI-OWLUCLAESA-N
• XLogP: 0.99
• TPSA: 177.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	0.99
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 (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The IUPAC name of (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 121287975) is (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide.

What is the SMILES notation for (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The canonical SMILES for (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is CCCN(CCC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cnc(N(C)C)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The InChIKey is RQKOKQWYTSAKKI-OWLUCLAESA-N. The full InChI is InChI=1S/C26H34N4O7/c1-5-7-30(8-6-2)19-14-10-12-9-13-17(15(31)11-28-25(13)29(3)4)20(32)16(12)22(34)26(14,37)23(35)18(21(19)33)24(27)36/h11-12,14,19,31-32,35,37H,5-10H2,1-4H3,(H2,27,36)/t12-,14-,19-,26-/m0/s1.

What are the key properties of (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

(6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 0.99, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 121287975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).