10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H27N3O8 — CID 57140425

IUPAC10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCCNCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)CC3CC1C2
InChIInChI=1S/C24H27N3O8/c1-2-5-26-9-15(29)27-13-4-3-10-6-11-7-12-8-14(28)18(23(25)34)22(33)24(12,35)21(32)17(11)20(31)16(10)19(13)30/h3-4,11-12,17-18,26,30,35H,2,5-9H2,1H3,(H2,25,34)(H,27,29)
InChIKeySHSYMHWCQMGLQS-UHFFFAOYSA-N
MW485.49 g/mol
LogP-0.74
Rot. Bonds6

About 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57140425) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57140425
Molecular FormulaC24H27N3O8
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCCNCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)CC3CC1C2
InChIInChI=1S/C24H27N3O8/c1-2-5-26-9-15(29)27-13-4-3-10-6-11-7-12-8-14(28)18(23(25)34)22(33)24(12,35)21(32)17(11)20(31)16(10)19(13)30/h3-4,11-12,17-18,26,30,35H,2,5-9H2,1H3,(H2,25,34)(H,27,29)
InChIKeySHSYMHWCQMGLQS-UHFFFAOYSA-N
XLogP-0.74
TPSA192.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aS)-9-(aminomethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90714035
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10173177
(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
(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
(4aS,5aR,12aS)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91596772
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(propylaminomethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90922640
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90684899
(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,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91006923
S-ethyl N-[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamothioate
CID 91295705
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91496855
(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91097996

Frequently Asked Questions

What is the IUPAC name of 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57140425) is 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCNCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)CC3CC1C2.
What is the InChIKey of 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is SHSYMHWCQMGLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O8/c1-2-5-26-9-15(29)27-13-4-3-10-6-11-7-12-8-14(28)18(23(25)34)22(33)24(12,35)21(32)17(11)20(31)16(10)19(13)30/h3-4,11-12,17-18,26,30,35H,2,5-9H2,1H3,(H2,25,34)(H,27,29).
What are the key properties of 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 485.49 g/mol, XLogP of -0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57140425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).