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

C27H26ClN5O8 — CID 54734609

About (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-(phenylcarbamoylamino)-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-6,9-dioxo-3-(phenylcarbamoylamino)-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 54734609) has the molecular formula C27H26ClN5O8 and a molecular weight of 583.99 g/mol. Its IUPAC name is (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-(phenylcarbamoylamino)-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-6,9-dioxo-3-(phenylcarbamoylamino)-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• PubChem CID: 54734609
• Molecular Formula: C27H26ClN5O8
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.15
• IUPAC Name: (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-(phenylcarbamoylamino)-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)Nc5ccccc5)nc(Cl)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H26ClN5O8/c1-33(2)17-13-9-10-8-12-15(18(34)14(10)21(37)27(13,41)22(38)16(19(17)35)24(29)39)20(36)25(31-23(12)28)32-26(40)30-11-6-4-3-5-7-11/h3-7,10,13,17,34,36,38,41H,8-9H2,1-2H3,(H2,29,39)(H2,30,31,32,40)/t10-,13-,17-,27-/m0/s1
• InChIKey: OESVEVIPQNCESG-BEXLYVSJSA-N
• XLogP: 1.66
• TPSA: 215.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	7
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-6,9-dioxo-3-(phenylcarbamoylamino)-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-6,9-dioxo-3-(phenylcarbamoylamino)-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide (CID 54734609) is (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-(phenylcarbamoylamino)-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-6,9-dioxo-3-(phenylcarbamoylamino)-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-6,9-dioxo-3-(phenylcarbamoylamino)-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)Nc5ccccc5)nc(Cl)c4C[C@H]3C[C@@H]12.

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

The InChIKey is OESVEVIPQNCESG-BEXLYVSJSA-N. The full InChI is InChI=1S/C27H26ClN5O8/c1-33(2)17-13-9-10-8-12-15(18(34)14(10)21(37)27(13,41)22(38)16(19(17)35)24(29)39)20(36)25(31-23(12)28)32-26(40)30-11-6-4-3-5-7-11/h3-7,10,13,17,34,36,38,41H,8-9H2,1-2H3,(H2,29,39)(H2,30,31,32,40)/t10-,13-,17-,27-/m0/s1.

What are the key properties of (6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-3-(phenylcarbamoylamino)-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-6,9-dioxo-3-(phenylcarbamoylamino)-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 583.99 g/mol, XLogP of 1.66, 4 rotatable bonds, 7 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-6,9-dioxo-3-(phenylcarbamoylamino)-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 54734609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).