(4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H30BrClN4O8 — CID 56994294

About (4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 56994294) has the molecular formula C26H30BrClN4O8 and a molecular weight of 641.90 g/mol. Its IUPAC name is (4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-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,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 56994294
• Molecular Formula: C26H30BrClN4O8
• Molecular Weight: 641.90 g/mol
• Exact Mass: 640.09
• IUPAC Name: (4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(Br)C(=O)Nc1c(O)c2c(c(N(C)C)c1Cl)CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C26H30BrClN4O8/c1-8(27)25(39)30-16-15(28)17(31(2)3)10-6-9-7-11-18(32(4)5)21(35)14(24(29)38)23(37)26(11,40)22(36)12(9)19(33)13(10)20(16)34/h8-9,11-12,14,18,34,40H,6-7H2,1-5H3,(H2,29,38)(H,30,39)/t8?,9?,11?,12?,14?,18-,26-/m0/s1
• InChIKey: DZNVMIFNOYITQI-OCFDHIHCSA-N
• XLogP: 0.31
• TPSA: 187.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-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,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 56994294) is (4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-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,12aS)-9-(2-bromopropanoylamino)-8-chloro-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,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(Br)C(=O)Nc1c(O)c2c(c(N(C)C)c1Cl)CC1CC3[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,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is DZNVMIFNOYITQI-OCFDHIHCSA-N. The full InChI is InChI=1S/C26H30BrClN4O8/c1-8(27)25(39)30-16-15(28)17(31(2)3)10-6-9-7-11-18(32(4)5)21(35)14(24(29)38)23(37)26(11,40)22(36)12(9)19(33)13(10)20(16)34/h8-9,11-12,14,18,34,40H,6-7H2,1-5H3,(H2,29,38)(H,30,39)/t8?,9?,11?,12?,14?,18-,26-/m0/s1.

What are the key properties of (4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-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 641.90 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-9-(2-bromopropanoylamino)-8-chloro-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 56994294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).