4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C27H34N2O6 — CID 158516644

IUPAC4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCC(C)CCCc1ccc(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C27H34N2O6/c1-12(2)6-5-7-13-8-9-17(30)19-15(13)10-14-11-16-20(24(32)18(14)23(19)31)25(33)21(27(28)35)26(34)22(16)29(3)4/h8-9,12,14,16,20,22,30-31,34H,5-7,10-11H2,1-4H3,(H2,28,35)
InChIKeyWDZRBDWTYPTINJ-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.83
Rot. Bonds6

About 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 158516644) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID158516644
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCC(C)CCCc1ccc(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C27H34N2O6/c1-12(2)6-5-7-13-8-9-17(30)19-15(13)10-14-11-16-20(24(32)18(14)23(19)31)25(33)21(27(28)35)26(34)22(16)29(3)4/h8-9,12,14,16,20,22,30-31,34H,5-7,10-11H2,1-4H3,(H2,28,35)
InChIKeyWDZRBDWTYPTINJ-UHFFFAOYSA-N
XLogP2.83
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796666
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72653660
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790686
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162556992
(1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 173475486

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 158516644) is 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CC(C)CCCc1ccc(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O.
What is the InChIKey of 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is WDZRBDWTYPTINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-12(2)6-5-7-13-8-9-17(30)19-15(13)10-14-11-16-20(24(32)18(14)23(19)31)25(33)21(27(28)35)26(34)22(16)29(3)4/h8-9,12,14,16,20,22,30-31,34H,5-7,10-11H2,1-4H3,(H2,28,35).
What are the key properties of 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 158516644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).