(4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate

C32H34ClN3O9 — CID 23572494

About (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate

(4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (PubChem CID 23572494) has the molecular formula C32H34ClN3O9 and a molecular weight of 640.09 g/mol. Its IUPAC name is (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
• PubChem CID: 23572494
• Molecular Formula: C32H34ClN3O9
• Molecular Weight: 640.09 g/mol
• Exact Mass: 639.20
• IUPAC Name: (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
• SMILES: CC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)Oc5ccc(Cl)cc5)cc(N(C)C)c4CC3CC2C(N(C)C)C1=O
• InChI: InChI=1S/C32H34ClN3O9/c1-14(37)22-28(40)25(36(4)5)20-11-15-10-19-21(35(2)3)12-16(13-34-31(43)45-18-8-6-17(33)7-9-18)26(38)24(19)27(39)23(15)30(42)32(20,44)29(22)41/h6-9,12,15,20,25,38-39,41,44H,10-11,13H2,1-5H3,(H,34,43)
• InChIKey: GZSCNWHAIBOBKN-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 176.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.09
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

The IUPAC name of (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (CID 23572494) is (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.

What is the SMILES notation for (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

The canonical SMILES for (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is CC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)Oc5ccc(Cl)cc5)cc(N(C)C)c4CC3CC2C(N(C)C)C1=O.

What is the InChIKey of (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

The InChIKey is GZSCNWHAIBOBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O9/c1-14(37)22-28(40)25(36(4)5)20-11-15-10-19-21(35(2)3)12-16(13-34-31(43)45-18-8-6-17(33)7-9-18)26(38)24(19)27(39)23(15)30(42)32(20,44)29(22)41/h6-9,12,15,20,25,38-39,41,44H,10-11,13H2,1-5H3,(H,34,43).

What are the key properties of (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

(4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate has a molecular weight of 640.09 g/mol, XLogP of 3.08, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is sourced from PubChem (CID 23572494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).