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

C26H29Cl2N3O9 — CID 58647460

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

2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (PubChem CID 58647460) has the molecular formula C26H29Cl2N3O9 and a molecular weight of 598.44 g/mol. Its IUPAC name is 2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
• PubChem CID: 58647460
• Molecular Formula: C26H29Cl2N3O9
• Molecular Weight: 598.44 g/mol
• Exact Mass: 597.13
• IUPAC Name: 2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
• SMILES: CN(C)c1cc(CNC(=O)OCC(C)(Cl)Cl)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C26H29Cl2N3O9/c1-25(27,28)9-40-24(38)30-8-11-6-14(31(2)3)13-5-10-4-12-7-15(32)18(23(29)37)22(36)26(12,39)21(35)16(10)20(34)17(13)19(11)33/h6,10,12,33-34,36,39H,4-5,7-9H2,1-3H3,(H2,29,37)(H,30,38)/t10-,12+,26+/m1/s1
• InChIKey: IOYLABUOJXMITP-YYQJGWKRSA-N
• XLogP: 1.91
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.44
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (CID 58647460) is 2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(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 2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?

The canonical SMILES for 2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is CN(C)c1cc(CNC(=O)OCC(C)(Cl)Cl)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is IOYLABUOJXMITP-YYQJGWKRSA-N. The full InChI is InChI=1S/C26H29Cl2N3O9/c1-25(27,28)9-40-24(38)30-8-11-6-14(31(2)3)13-5-10-4-12-7-15(32)18(23(29)37)22(36)26(12,39)21(35)16(10)20(34)17(13)19(11)33/h6,10,12,33-34,36,39H,4-5,7-9H2,1-3H3,(H2,29,37)(H,30,38)/t10-,12+,26+/m1/s1.

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

2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(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 598.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(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 58647460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).