(4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H30ClN3O7 — CID 91576589

About (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91576589) has the molecular formula C29H30ClN3O7 and a molecular weight of 568.03 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91576589
• Molecular Formula: C29H30ClN3O7
• Molecular Weight: 568.03 g/mol
• Exact Mass: 567.18
• IUPAC Name: (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2cccc(Cl)c2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C29H30ClN3O7/c1-32(2)18-11-15(12-6-5-7-14(30)8-12)23(34)20-16(18)9-13-10-17-22(33(3)4)25(36)21(28(31)39)27(38)29(17,40)26(37)19(13)24(20)35/h5-8,11,13,17,19,21-22,34,40H,9-10H2,1-4H3,(H2,31,39)/t13-,17-,19?,21?,22-,29-/m0/s1
• InChIKey: WMDPMKDDCRZDNY-QENSXVEOSA-N
• XLogP: 1.25
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.03
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91576589) is (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2cccc(Cl)c2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is WMDPMKDDCRZDNY-QENSXVEOSA-N. The full InChI is InChI=1S/C29H30ClN3O7/c1-32(2)18-11-15(12-6-5-7-14(30)8-12)23(34)20-16(18)9-13-10-17-22(33(3)4)25(36)21(28(31)39)27(38)29(17,40)26(37)19(13)24(20)35/h5-8,11,13,17,19,21-22,34,40H,9-10H2,1-4H3,(H2,31,39)/t13-,17-,19?,21?,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 568.03 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91576589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).