(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H32N6O8 — CID 54414374

IUPAC(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H32N6O8/c1-32(2)16-9-15(31-17(35)10-34-6-5-30-11-34)22(36)19-13(16)7-12-8-14-21(33(3)4)24(38)20(27(29)41)26(40)28(14,42)25(39)18(12)23(19)37/h5-6,9,11-12,14,18,20-21,36,42H,7-8,10H2,1-4H3,(H2,29,41)(H,31,35)/t12?,14?,18?,20?,21-,28-/m0/s1
InChIKeyVWIZFMVJYNHOSY-CXIUKJSQSA-N
MW580.60 g/mol
LogP-1.23
Rot. Bonds6

About (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 54414374) has the molecular formula C28H32N6O8 and a molecular weight of 580.60 g/mol. Its IUPAC name is (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID54414374
Molecular FormulaC28H32N6O8
Molecular Weight580.60 g/mol
Exact Mass580.23
IUPAC Name(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H32N6O8/c1-32(2)16-9-15(31-17(35)10-34-6-5-30-11-34)22(36)19-13(16)7-12-8-14-21(33(3)4)24(38)20(27(29)41)26(40)28(14,42)25(39)18(12)23(19)37/h5-6,9,11-12,14,18,20-21,36,42H,7-8,10H2,1-4H3,(H2,29,41)(H,31,35)/t12?,14?,18?,20?,21-,28-/m0/s1
InChIKeyVWIZFMVJYNHOSY-CXIUKJSQSA-N
XLogP-1.23
TPSA205.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-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)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 54414374) is (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)Cn2ccnc2)c(O)c2c1CC1CC3[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)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VWIZFMVJYNHOSY-CXIUKJSQSA-N. The full InChI is InChI=1S/C28H32N6O8/c1-32(2)16-9-15(31-17(35)10-34-6-5-30-11-34)22(36)19-13(16)7-12-8-14-21(33(3)4)24(38)20(27(29)41)26(40)28(14,42)25(39)18(12)23(19)37/h5-6,9,11-12,14,18,20-21,36,42H,7-8,10H2,1-4H3,(H2,29,41)(H,31,35)/t12?,14?,18?,20?,21-,28-/m0/s1.
What are the key properties of (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 580.60 g/mol, XLogP of -1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54414374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).