(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

C27H33Cl3N4O8 — CID 70204703

About (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 70204703) has the molecular formula C27H33Cl3N4O8 and a molecular weight of 647.94 g/mol. Its IUPAC name is (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• PubChem CID: 70204703
• Molecular Formula: C27H33Cl3N4O8
• Molecular Weight: 647.94 g/mol
• Exact Mass: 646.14
• IUPAC Name: (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc(Cl)c(NC(=O)CN5CCCC5)c4O)CC3CC12.Cl.Cl
• InChI: InChI=1S/C27H31ClN4O8.2ClH/c1-31(2)20-13-8-11-7-12-9-14(28)19(30-15(33)10-32-5-3-4-6-32)22(35)16(12)21(34)17(11)24(37)27(13,40)25(38)18(23(20)36)26(29)39;;/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33);2*1H/t11?,13?,20-,27-;;/m0../s1
• InChIKey: RFXBHZMPOLSLEX-FVBVXGTQSA-N
• XLogP: 1.50
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.94
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The IUPAC name of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (CID 70204703) is (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

What is the SMILES notation for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The canonical SMILES for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc(Cl)c(NC(=O)CN5CCCC5)c4O)CC3CC12.Cl.Cl.

What is the InChIKey of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The InChIKey is RFXBHZMPOLSLEX-FVBVXGTQSA-N. The full InChI is InChI=1S/C27H31ClN4O8.2ClH/c1-31(2)20-13-8-11-7-12-9-14(28)19(30-15(33)10-32-5-3-4-6-32)22(35)16(12)21(34)17(11)24(37)27(13,40)25(38)18(23(20)36)26(29)39;;/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33);2*1H/t11?,13?,20-,27-;;/m0../s1.

What are the key properties of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 647.94 g/mol, XLogP of 1.50, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70204703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).