(4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H30N2O7 — CID 91080296

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=CCOC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(cccc4OCC=C)C[C@H]3C[C@H]2[C@@H]1N(C)C
InChIInChI=1S/C27H30N2O7/c1-5-10-35-17-9-7-8-14-12-15-13-16-21(29(3)4)23(36-11-6-2)20(26(28)33)25(32)27(16,34)24(31)19(15)22(30)18(14)17/h5-9,15-16,19,21,34H,1-2,10-13H2,3-4H3,(H2,28,33)/t15-,16-,19?,21-,27-/m0/s1
InChIKeyDVWXOFLNKWTMGG-WOFODZQCSA-N
MW494.54 g/mol
LogP1.00
Rot. Bonds8

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91080296) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91080296
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=CCOC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(cccc4OCC=C)C[C@H]3C[C@H]2[C@@H]1N(C)C
InChIInChI=1S/C27H30N2O7/c1-5-10-35-17-9-7-8-14-12-15-13-16-21(29(3)4)23(36-11-6-2)20(26(28)33)25(32)27(16,34)24(31)19(15)22(30)18(14)17/h5-9,15-16,19,21,34H,1-2,10-13H2,3-4H3,(H2,28,33)/t15-,16-,19?,21-,27-/m0/s1
InChIKeyDVWXOFLNKWTMGG-WOFODZQCSA-N
XLogP1.00
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-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

(4R,4aR,5aR,12aS)-4-(dimethylamino)-11,12a-dihydroxy-1,12-dioxo-3,10-bis(phenylmethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476298
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(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
(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91097996
(4S,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345847
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
CID 67036747
(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-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91547638
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90913245
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-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57129040

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91080296) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=CCOC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(cccc4OCC=C)C[C@H]3C[C@H]2[C@@H]1N(C)C.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is DVWXOFLNKWTMGG-WOFODZQCSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-5-10-35-17-9-7-8-14-12-15-13-16-21(29(3)4)23(36-11-6-2)20(26(28)33)25(32)27(16,34)24(31)19(15)22(30)18(14)17/h5-9,15-16,19,21,34H,1-2,10-13H2,3-4H3,(H2,28,33)/t15-,16-,19?,21-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91080296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).