(4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H24ClN3O7 — CID 90958753

About (4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90958753) has the molecular formula C25H24ClN3O7 and a molecular weight of 513.93 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90958753
• Molecular Formula: C25H24ClN3O7
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.13
• IUPAC Name: (4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2ccc(Cl)[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C25H24ClN3O7/c1-29(2)14-8-11(13-3-4-16(26)28-13)20(31)18-12(14)6-9-5-10-7-15(30)19(24(27)35)23(34)25(10,36)22(33)17(9)21(18)32/h3-4,8-10,17,19,28,31,36H,5-7H2,1-2H3,(H2,27,35)/t9-,10+,17?,19?,25+/m1/s1
• InChIKey: BTSBGCZEUIORBK-QAVUGLOASA-N
• XLogP: 1.04
• TPSA: 170.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90958753) is (4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2ccc(Cl)[nH]2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

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

The InChIKey is BTSBGCZEUIORBK-QAVUGLOASA-N. The full InChI is InChI=1S/C25H24ClN3O7/c1-29(2)14-8-11(13-3-4-16(26)28-13)20(31)18-12(14)6-9-5-10-7-15(30)19(24(27)35)23(34)25(10,36)22(33)17(9)21(18)32/h3-4,8-10,17,19,28,31,36H,5-7H2,1-2H3,(H2,27,35)/t9-,10+,17?,19?,25+/m1/s1.

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

(4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 513.93 g/mol, XLogP of 1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90958753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).