7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H32ClN3O8 — CID 91523959

About 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91523959) has the molecular formula C31H32ClN3O8 and a molecular weight of 610.06 g/mol. Its IUPAC name is 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91523959
• Molecular Formula: C31H32ClN3O8
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.19
• IUPAC Name: 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc2c(c1)CN(Cc1cc(O)c3c(c1Cl)CC1CC4C(N(C)C)C(=O)C(C(N)=O)C(=O)C4(O)C(=O)C1C3=O)C2
• InChI: InChI=1S/C31H32ClN3O8/c1-34(2)25-19-8-14-7-18-22(26(37)21(14)28(39)31(19,42)29(40)23(27(25)38)30(33)41)20(36)9-16(24(18)32)12-35-10-13-4-5-17(43-3)6-15(13)11-35/h4-6,9,14,19,21,23,25,36,42H,7-8,10-12H2,1-3H3,(H2,33,41)
• InChIKey: NRSXYQQCVDAXKI-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91523959) is 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc2c(c1)CN(Cc1cc(O)c3c(c1Cl)CC1CC4C(N(C)C)C(=O)C(C(N)=O)C(=O)C4(O)C(=O)C1C3=O)C2.

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

The InChIKey is NRSXYQQCVDAXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O8/c1-34(2)25-19-8-14-7-18-22(26(37)21(14)28(39)31(19,42)29(40)23(27(25)38)30(33)41)20(36)9-16(24(18)32)12-35-10-13-4-5-17(43-3)6-15(13)11-35/h4-6,9,14,19,21,23,25,36,42H,7-8,10-12H2,1-3H3,(H2,33,41).

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

7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 610.06 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91523959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).