[8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium

C32H36N3O7+ — CID 163689552

IUPAC[8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium
SMILESCOC1=C2C(=O)c3c(O)c(-c4cccc(C(C)=O)c4)cc(N(C)C)c3CC2CC2C1C(=O)C(C(N)=O)=C(O)C2[NH+](C)C
InChIInChI=1S/C32H35N3O7/c1-14(36)15-8-7-9-16(10-15)18-13-21(34(2)3)19-11-17-12-20-24(31(42-6)22(17)28(38)23(19)27(18)37)29(39)25(32(33)41)30(40)26(20)35(4)5/h7-10,13,17,20,24,26,37,40H,11-12H2,1-6H3,(H2,33,41)/p+1
InChIKeyJRTQLRWDGOTJME-UHFFFAOYSA-O
MW574.65 g/mol
LogP1.61
Rot. Bonds6

About [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium

[8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium (PubChem CID 163689552) has the molecular formula C32H36N3O7+ and a molecular weight of 574.65 g/mol. Its IUPAC name is [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium.

Molecular Properties

Compound Name[8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium
PubChem CID163689552
Molecular FormulaC32H36N3O7+
Molecular Weight574.65 g/mol
Exact Mass574.25
IUPAC Name[8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium
SMILESCOC1=C2C(=O)c3c(O)c(-c4cccc(C(C)=O)c4)cc(N(C)C)c3CC2CC2C1C(=O)C(C(N)=O)=C(O)C2[NH+](C)C
InChIInChI=1S/C32H35N3O7/c1-14(36)15-8-7-9-16(10-15)18-13-21(34(2)3)19-11-17-12-20-24(31(42-6)22(17)28(38)23(19)27(18)37)29(39)25(32(33)41)30(40)26(20)35(4)5/h7-10,13,17,20,24,26,37,40H,11-12H2,1-6H3,(H2,33,41)/p+1
InChIKeyJRTQLRWDGOTJME-UHFFFAOYSA-O
XLogP1.61
TPSA151.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium with MolForge

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Related Compounds

4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 143580518
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 68633810
(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
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722703
[(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium
CID 143580539
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713588
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
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680945
7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722761
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722711
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

Frequently Asked Questions

What is the IUPAC name of [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium?
The IUPAC name of [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium (CID 163689552) is [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium.
What is the SMILES notation for [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium?
The canonical SMILES for [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium is COC1=C2C(=O)c3c(O)c(-c4cccc(C(C)=O)c4)cc(N(C)C)c3CC2CC2C1C(=O)C(C(N)=O)=C(O)C2[NH+](C)C.
What is the InChIKey of [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium?
The InChIKey is JRTQLRWDGOTJME-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35N3O7/c1-14(36)15-8-7-9-16(10-15)18-13-21(34(2)3)19-11-17-12-20-24(31(42-6)22(17)28(38)23(19)27(18)37)29(39)25(32(33)41)30(40)26(20)35(4)5/h7-10,13,17,20,24,26,37,40H,11-12H2,1-6H3,(H2,33,41)/p+1.
What are the key properties of [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium?
[8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium has a molecular weight of 574.65 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium is sourced from PubChem (CID 163689552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).