(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H36N6O9 — CID 57164910

IUPAC(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(NCc1nccn1C)C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C
InChIInChI=1S/C30H36N6O9/c1-11-13-6-7-14(34-29(44)12(2)33-10-15-32-8-9-36(15)5)22(37)17(13)23(38)18-16(11)24(39)20-21(35(3)4)25(40)19(28(31)43)27(42)30(20,45)26(18)41/h6-9,11-12,16,18-21,24,33,37,39,45H,10H2,1-5H3,(H2,31,43)(H,34,44)/t11?,12?,16?,18?,19?,20?,21-,24?,30-/m0/s1
InChIKeyUOFSQBGIOXQYHN-RCMMNTNISA-N
MW624.65 g/mol
LogP-1.75
Rot. Bonds7

About (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57164910) has the molecular formula C30H36N6O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57164910
Molecular FormulaC30H36N6O9
Molecular Weight624.65 g/mol
Exact Mass624.25
IUPAC Name(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(NCc1nccn1C)C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C
InChIInChI=1S/C30H36N6O9/c1-11-13-6-7-14(34-29(44)12(2)33-10-15-32-8-9-36(15)5)22(37)17(13)23(38)18-16(11)24(39)20-21(35(3)4)25(40)19(28(31)43)27(42)30(20,45)26(18)41/h6-9,11-12,16,18-21,24,33,37,39,45H,10H2,1-5H3,(H2,31,43)(H,34,44)/t11?,12?,16?,18?,19?,20?,21-,24?,30-/m0/s1
InChIKeyUOFSQBGIOXQYHN-RCMMNTNISA-N
XLogP-1.75
TPSA234.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57164910) is (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(NCc1nccn1C)C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C.
What is the InChIKey of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is UOFSQBGIOXQYHN-RCMMNTNISA-N. The full InChI is InChI=1S/C30H36N6O9/c1-11-13-6-7-14(34-29(44)12(2)33-10-15-32-8-9-36(15)5)22(37)17(13)23(38)18-16(11)24(39)20-21(35(3)4)25(40)19(28(31)43)27(42)30(20,45)26(18)41/h6-9,11-12,16,18-21,24,33,37,39,45H,10H2,1-5H3,(H2,31,43)(H,34,44)/t11?,12?,16?,18?,19?,20?,21-,24?,30-/m0/s1.
What are the key properties of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 624.65 g/mol, XLogP of -1.75, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-[(1-methylimidazol-2-yl)methylamino]propanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57164910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).