7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

C26H28N2O7 — CID 123969494

IUPAC7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
SMILESCC(C)(C)NC(=O)/C=C/c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)C3C(=O)C1C2=O
InChIInChI=1S/C26H28N2O7/c1-26(2,3)28-17(31)7-5-11-4-6-15(29)20-14(11)9-12-8-13-10-16(30)21(25(27)35)24(34)19(13)22(32)18(12)23(20)33/h4-7,12-13,18-19,21,29H,8-10H2,1-3H3,(H2,27,35)(H,28,31)/b7-5+
InChIKeyINLGIYTWRIIHQH-FNORWQNLSA-N
MW480.52 g/mol
LogP1.14
Rot. Bonds3

About 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 123969494) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
PubChem CID123969494
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
SMILESCC(C)(C)NC(=O)/C=C/c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)C3C(=O)C1C2=O
InChIInChI=1S/C26H28N2O7/c1-26(2,3)28-17(31)7-5-11-4-6-15(29)20-14(11)9-12-8-13-10-16(30)21(25(27)35)24(34)19(13)22(32)18(12)23(20)33/h4-7,12-13,18-19,21,29H,8-10H2,1-3H3,(H2,27,35)(H,28,31)/b7-5+
InChIKeyINLGIYTWRIIHQH-FNORWQNLSA-N
XLogP1.14
TPSA160.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235
7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
CID 91528605
2-acetyl-7-(3-chloro-4-pyridinyl)-10-hydroxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,3,11,12-tetrone
CID 137092441
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-3-methylbut-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90986015
(4aS,5aR,12aS)-7-[(Z)-2-chloro-2-phenylethenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268587
9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
CID 123974067
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91036071
(4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505486
(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91570697
(4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91076264

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (CID 123969494) is 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is CC(C)(C)NC(=O)/C=C/c1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)C3C(=O)C1C2=O.
What is the InChIKey of 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?
The InChIKey is INLGIYTWRIIHQH-FNORWQNLSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-26(2,3)28-17(31)7-5-11-4-6-15(29)20-14(11)9-12-8-13-10-16(30)21(25(27)35)24(34)19(13)22(32)18(12)23(20)33/h4-7,12-13,18-19,21,29H,8-10H2,1-3H3,(H2,27,35)(H,28,31)/b7-5+.
What are the key properties of 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 123969494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).