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

C18H17N3O7 — CID 73387329

About (6aR,10S,10aS,11aR)-10-amino-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)-10-amino-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 73387329) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-10-amino-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)-10-amino-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• PubChem CID: 73387329
• Molecular Formula: C18H17N3O7
• Molecular Weight: 387.35 g/mol
• Exact Mass: 387.11
• IUPAC Name: (6aR,10S,10aS,11aR)-10-amino-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cncc4C[C@H]3C[C@H]2[C@H](N)C1=O
• InChI: InChI=1S/C18H17N3O7/c19-12-7-2-5-1-6-3-21-4-8(22)9(6)13(23)10(5)15(25)18(7,28)16(26)11(14(12)24)17(20)27/h3-5,7,12,22-23,26,28H,1-2,19H2,(H2,20,27)/t5-,7-,12-,18-/m0/s1
• InChIKey: OIBBJXPHAXJRSG-JETUBECFSA-N
• XLogP: -1.24
• TPSA: 197.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.35
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-10-amino-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)-10-amino-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 73387329) is (6aR,10S,10aS,11aR)-10-amino-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)-10-amino-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)-10-amino-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cncc4C[C@H]3C[C@H]2[C@H](N)C1=O.

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

The InChIKey is OIBBJXPHAXJRSG-JETUBECFSA-N. The full InChI is InChI=1S/C18H17N3O7/c19-12-7-2-5-1-6-3-21-4-8(22)9(6)13(23)10(5)15(25)18(7,28)16(26)11(14(12)24)17(20)27/h3-5,7,12,22-23,26,28H,1-2,19H2,(H2,20,27)/t5-,7-,12-,18-/m0/s1.

What are the key properties of (6aR,10S,10aS,11aR)-10-amino-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)-10-amino-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 387.35 g/mol, XLogP of -1.24, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,10aS,11aR)-10-amino-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 73387329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).