7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H39ClN4O6 — CID 123758055

About 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123758055) has the molecular formula C30H39ClN4O6 and a molecular weight of 587.12 g/mol. Its IUPAC name is 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123758055
• Molecular Formula: C30H39ClN4O6
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.26
• IUPAC Name: 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(Cl)c(C5CCC(C)N5CC(C)C)cc(O)c4C(=O)C3C(=O)C12O
• InChI: InChI=1S/C30H39ClN4O6/c1-12(2)11-35-13(3)6-7-18(35)15-10-19(36)21-16(23(15)31)8-14-9-17-24(34(4)5)26(38)22(29(33)40)27(32)30(17,41)28(39)20(14)25(21)37/h10,12-14,17-18,20,22,24,32,36,41H,6-9,11H2,1-5H3,(H2,33,40)/b32-27+
• InChIKey: XNPPBSQXJZSZMI-QVAGMWBUSA-N
• XLogP: 2.15
• TPSA: 165.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123758055) is 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(Cl)c(C5CCC(C)N5CC(C)C)cc(O)c4C(=O)C3C(=O)C12O.

What is the InChIKey of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XNPPBSQXJZSZMI-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H39ClN4O6/c1-12(2)11-35-13(3)6-7-18(35)15-10-19(36)21-16(23(15)31)8-14-9-17-24(34(4)5)26(38)22(29(33)40)27(32)30(17,41)28(39)20(14)25(21)37/h10,12-14,17-18,20,22,24,32,36,41H,6-9,11H2,1-5H3,(H2,33,40)/b32-27+.

What are the key properties of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 587.12 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123758055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).