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

C25H33N5O7 — CID 56959081

IUPAC(4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(N)c(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1N(C)C
InChIInChI=1S/C25H33N5O7/c1-28(2)12-8-11(26)19(31)13-9(12)7-10-14(20(13)32)22(34)25(37)16(17(10)29(3)4)18(30(5)6)21(33)15(23(25)35)24(27)36/h8,10,14-18,31,37H,7,26H2,1-6H3,(H2,27,36)/t10-,14?,15?,16+,17+,18+,25+/m1/s1
InChIKeyWSHQYMHWXFHLBT-MLUQDREESA-N
MW515.57 g/mol
LogP-1.94
Rot. Bonds4

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

(4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 56959081) has the molecular formula C25H33N5O7 and a molecular weight of 515.57 g/mol. Its IUPAC name is (4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID56959081
Molecular FormulaC25H33N5O7
Molecular Weight515.57 g/mol
Exact Mass515.24
IUPAC Name(4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(N)c(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1N(C)C
InChIInChI=1S/C25H33N5O7/c1-28(2)12-8-11(26)19(31)13-9(12)7-10-14(20(13)32)22(34)25(37)16(17(10)29(3)4)18(30(5)6)21(33)15(23(25)35)24(27)36/h8,10,14-18,31,37H,7,26H2,1-6H3,(H2,27,36)/t10-,14?,15?,16+,17+,18+,25+/m1/s1
InChIKeyWSHQYMHWXFHLBT-MLUQDREESA-N
XLogP-1.94
TPSA187.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56960237
(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
tert-butyl N-[(4S,4aS,5S,5aR,12aS)-2-carbamoyl-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl]carbamate
CID 56959082
(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
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(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,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)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
(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
(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
(4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91133781

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 56959081) is (4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(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,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(N)c(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@H]1N(C)C.
What is the InChIKey of (4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is WSHQYMHWXFHLBT-MLUQDREESA-N. The full InChI is InChI=1S/C25H33N5O7/c1-28(2)12-8-11(26)19(31)13-9(12)7-10-14(20(13)32)22(34)25(37)16(17(10)29(3)4)18(30(5)6)21(33)15(23(25)35)24(27)36/h8,10,14-18,31,37H,7,26H2,1-6H3,(H2,27,36)/t10-,14?,15?,16+,17+,18+,25+/m1/s1.
What are the key properties of (4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 515.57 g/mol, XLogP of -1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 56959081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).