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

C24H30N4O7 — CID 73387764

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

(6aR,10S,10aS,11aR)-1-(dimethylamino)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 73387764) has the molecular formula C24H30N4O7 and a molecular weight of 486.53 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-1-(dimethylamino)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-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)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• PubChem CID: 73387764
• Molecular Formula: C24H30N4O7
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.21
• IUPAC Name: (6aR,10S,10aS,11aR)-1-(dimethylamino)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• SMILES: CCCN(C)[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/C24H30N4O7/c1-5-6-28(4)17-12-8-10-7-11-15(13(29)9-26-23(11)27(2)3)18(30)14(10)20(32)24(12,35)21(33)16(19(17)31)22(25)34/h9-10,12,17,29-30,33,35H,5-8H2,1-4H3,(H2,25,34)/t10-,12-,17-,24-/m0/s1
• InChIKey: FAQCDCUFJTYHGM-KGWNKILJSA-N
• XLogP: 0.21
• TPSA: 177.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	0.21
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)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-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)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 73387764) is (6aR,10S,10aS,11aR)-1-(dimethylamino)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-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)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-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)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is CCCN(C)[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)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide?

The InChIKey is FAQCDCUFJTYHGM-KGWNKILJSA-N. The full InChI is InChI=1S/C24H30N4O7/c1-5-6-28(4)17-12-8-10-7-11-15(13(29)9-26-23(11)27(2)3)18(30)14(10)20(32)24(12,35)21(33)16(19(17)31)22(25)34/h9-10,12,17,29-30,33,35H,5-8H2,1-4H3,(H2,25,34)/t10-,12-,17-,24-/m0/s1.

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

(6aR,10S,10aS,11aR)-1-(dimethylamino)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 0.21, 5 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)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 73387764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).