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

C26H31N3O7 — CID 91353533

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-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(ccc(N5CCCCC5)c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C26H31N3O7/c1-28(2)19-14-11-13-10-12-6-7-15(29-8-4-3-5-9-29)20(30)16(12)21(31)17(13)23(33)26(14,36)24(34)18(22(19)32)25(27)35/h6-7,13-14,17-19,30,36H,3-5,8-11H2,1-2H3,(H2,27,35)/t13-,14-,17?,18?,19-,26-/m0/s1
InChIKeyOXCYUQZXGNJRDN-YQLZNPCGSA-N
MW497.55 g/mol
LogP-0.14
Rot. Bonds3

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91353533) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91353533
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-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(ccc(N5CCCCC5)c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C26H31N3O7/c1-28(2)19-14-11-13-10-12-6-7-15(29-8-4-3-5-9-29)20(30)16(12)21(31)17(13)23(33)26(14,36)24(34)18(22(19)32)25(27)35/h6-7,13-14,17-19,30,36H,3-5,8-11H2,1-2H3,(H2,27,35)/t13-,14-,17?,18?,19-,26-/m0/s1
InChIKeyOXCYUQZXGNJRDN-YQLZNPCGSA-N
XLogP-0.14
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91484843
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91600382
(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57240718
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57275325
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90954026
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253970
2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 123797607
(4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57225195
N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide
CID 91007559
(4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123281375
(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 123844435

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91353533) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-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(ccc(N5CCCCC5)c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is OXCYUQZXGNJRDN-YQLZNPCGSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-28(2)19-14-11-13-10-12-6-7-15(29-8-4-3-5-9-29)20(30)16(12)21(31)17(13)23(33)26(14,36)24(34)18(22(19)32)25(27)35/h6-7,13-14,17-19,30,36H,3-5,8-11H2,1-2H3,(H2,27,35)/t13-,14-,17?,18?,19-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 497.55 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91353533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).