(4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C35H40N6O8 — CID 91118590

IUPAC(4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCN(CC)c1ccc(-c2cnc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)[nH]2)cc1
InChIInChI=1S/C35H40N6O8/c1-6-41(7-2)17-10-8-16(9-11-17)20-14-37-34(39-20)38-19-13-12-18-15(3)21-23(28(43)22(18)27(19)42)31(46)35(49)25(29(21)44)26(40(4)5)30(45)24(32(35)47)33(36)48/h8-15,21,23-26,29,42,44,49H,6-7H2,1-5H3,(H2,36,48)(H2,37,38,39)/t15-,21+,23?,24?,25+,26-,29-,35-/m0/s1
InChIKeyXNNLYDLVWQGYSN-JTIXQTIKSA-N
MW672.74 g/mol
LogP1.38
Rot. Bonds8

About (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91118590) has the molecular formula C35H40N6O8 and a molecular weight of 672.74 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91118590
Molecular FormulaC35H40N6O8
Molecular Weight672.74 g/mol
Exact Mass672.29
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCN(CC)c1ccc(-c2cnc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)[nH]2)cc1
InChIInChI=1S/C35H40N6O8/c1-6-41(7-2)17-10-8-16(9-11-17)20-14-37-34(39-20)38-19-13-12-18-15(3)21-23(28(43)22(18)27(19)42)31(46)35(49)25(29(21)44)26(40(4)5)30(45)24(32(35)47)33(36)48/h8-15,21,23-26,29,42,44,49H,6-7H2,1-5H3,(H2,36,48)(H2,37,38,39)/t15-,21+,23?,24?,25+,26-,29-,35-/m0/s1
InChIKeyXNNLYDLVWQGYSN-JTIXQTIKSA-N
XLogP1.38
TPSA219.25 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 51.38
H-Bond Donors ≤ 56
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,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-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,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91118590) is (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(CC)c1ccc(-c2cnc(Nc3ccc4c(c3O)C(=O)C3C(=O)[C@]5(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@@H]3[C@H]4C)[nH]2)cc1.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XNNLYDLVWQGYSN-JTIXQTIKSA-N. The full InChI is InChI=1S/C35H40N6O8/c1-6-41(7-2)17-10-8-16(9-11-17)20-14-37-34(39-20)38-19-13-12-18-15(3)21-23(28(43)22(18)27(19)42)31(46)35(49)25(29(21)44)26(40(4)5)30(45)24(32(35)47)33(36)48/h8-15,21,23-26,29,42,44,49H,6-7H2,1-5H3,(H2,36,48)(H2,37,38,39)/t15-,21+,23?,24?,25+,26-,29-,35-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 672.74 g/mol, XLogP of 1.38, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aS)-9-[[5-[4-(diethylamino)phenyl]-1H-imidazol-2-yl]amino]-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91118590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).