4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C30H34N2O7 — CID 118505073

IUPAC4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(CCc2ccc(O)c3c2CC2CC4C(N(C)C)C(O)=C(C(N)=O)CC4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C30H34N2O7/c1-32(2)25-21-13-17-12-19-16(7-4-15-5-9-18(39-3)10-6-15)8-11-22(33)24(19)27(35)23(17)28(36)30(21,38)14-20(26(25)34)29(31)37/h5-6,8-11,17,21,25,33-35,38H,4,7,12-14H2,1-3H3,(H2,31,37)
InChIKeyASGZVAZZWRAHIZ-UHFFFAOYSA-N
MW534.61 g/mol
LogP2.58
Rot. Bonds6

About 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 118505073) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
PubChem CID118505073
Molecular FormulaC30H34N2O7
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(CCc2ccc(O)c3c2CC2CC4C(N(C)C)C(O)=C(C(N)=O)CC4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C30H34N2O7/c1-32(2)25-21-13-17-12-19-16(7-4-15-5-9-18(39-3)10-6-15)8-11-22(33)24(19)27(35)23(17)28(36)30(21,38)14-20(26(25)34)29(31)37/h5-6,8-11,17,21,25,33-35,38H,4,7,12-14H2,1-3H3,(H2,31,37)
InChIKeyASGZVAZZWRAHIZ-UHFFFAOYSA-N
XLogP2.58
TPSA153.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 58077585
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54688831
7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505040
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505059
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54685538
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632660
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506078
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 134694853
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 159907261
(4aR,5aS,12aS)-4-(dimethylamino)-7-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 157304157
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691938
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 126663935

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 118505073) is 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is COc1ccc(CCc2ccc(O)c3c2CC2CC4C(N(C)C)C(O)=C(C(N)=O)CC4(O)C(=O)C2=C3O)cc1.
What is the InChIKey of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The InChIKey is ASGZVAZZWRAHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-32(2)25-21-13-17-12-19-16(7-4-15-5-9-18(39-3)10-6-15)8-11-22(33)24(19)27(35)23(17)28(36)30(21,38)14-20(26(25)34)29(31)37/h5-6,8-11,17,21,25,33-35,38H,4,7,12-14H2,1-3H3,(H2,31,37).
What are the key properties of 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 2.58, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 118505073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).