(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C22H22N4O7 — CID 123163463

IUPAC(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(N)cc(C#N)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C22H22N4O7/c1-26(2)15-10-4-7-3-9-8(6-23)5-11(24)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(25)32/h5,7,10,12,14-15,27,33H,3-4,24H2,1-2H3,(H2,25,32)/t7-,10-,12?,14?,15-,22-/m0/s1
InChIKeyYUQKFBJSXDTVJM-DESFUZSLSA-N
MW454.44 g/mol
LogP-1.68
Rot. Bonds2

About (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123163463) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123163463
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Name(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(N)cc(C#N)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C22H22N4O7/c1-26(2)15-10-4-7-3-9-8(6-23)5-11(24)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(25)32/h5,7,10,12,14-15,27,33H,3-4,24H2,1-2H3,(H2,25,32)/t7-,10-,12?,14?,15-,22-/m0/s1
InChIKeyYUQKFBJSXDTVJM-DESFUZSLSA-N
XLogP-1.68
TPSA204.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aR,12aS)-9-cyano-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91415514
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7,9-bis(prop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10300048
(4S,12aS)-9-amino-7-(tert-butylamino)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57006026
(4aR,5aS,12aR)-9-amino-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91285746
(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(2-methylpropyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57279616
(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56987979
(4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57323479
(4S,12aS)-9-amino-7-[butan-2-yl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56983308
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-[C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136656760
(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid
CID 90950296

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123163463) is (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(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,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(N)cc(C#N)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is YUQKFBJSXDTVJM-DESFUZSLSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-26(2)15-10-4-7-3-9-8(6-23)5-11(24)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(25)32/h5,7,10,12,14-15,27,33H,3-4,24H2,1-2H3,(H2,25,32)/t7-,10-,12?,14?,15-,22-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 454.44 g/mol, XLogP of -1.68, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123163463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).