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

C24H29ClN4O7 — CID 54730294

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

(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 54730294) has the molecular formula C24H29ClN4O7 and a molecular weight of 520.97 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-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-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• PubChem CID: 54730294
• Molecular Formula: C24H29ClN4O7
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.17
• IUPAC Name: (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• SMILES: CC(C)CNc1nc(Cl)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C24H29ClN4O7/c1-8(2)7-27-23-18(32)13-10(21(25)28-23)5-9-6-11-15(29(3)4)17(31)14(22(26)35)20(34)24(11,36)19(33)12(9)16(13)30/h8-9,11,15,30,32,34,36H,5-7H2,1-4H3,(H2,26,35)(H,27,28)/t9-,11-,15-,24-/m0/s1
• InChIKey: RJYAGDIHGXJIRM-FBUVNXAESA-N
• XLogP: 1.08
• TPSA: 186.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-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-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 54730294) is (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-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-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-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-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is CC(C)CNc1nc(Cl)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

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

The InChIKey is RJYAGDIHGXJIRM-FBUVNXAESA-N. The full InChI is InChI=1S/C24H29ClN4O7/c1-8(2)7-27-23-18(32)13-10(21(25)28-23)5-9-6-11-15(29(3)4)17(31)14(22(26)35)20(34)24(11,36)19(33)12(9)16(13)30/h8-9,11,15,30,32,34,36H,5-7H2,1-4H3,(H2,26,35)(H,27,28)/t9-,11-,15-,24-/m0/s1.

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

(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 520.97 g/mol, XLogP of 1.08, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 54730294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).