(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H30N2O7 — CID 59984309

IUPAC(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1cccc(C#Cc2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C31H30N2O7/c1-4-15-6-5-7-16(12-15)8-9-17-10-11-21(34)23-19(17)13-18-14-20-25(33(2)3)27(36)24(30(32)39)29(38)31(20,40)28(37)22(18)26(23)35/h5-7,10-12,18,20,25,34-35,38,40H,4,13-14H2,1-3H3,(H2,32,39)/t18-,20-,25-,31-/m1/s1
InChIKeyQGMJHMYIEUVLNY-SGJIDUICSA-N
MW542.59 g/mol
LogP1.93
Rot. Bonds3

About (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59984309) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59984309
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1cccc(C#Cc2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C31H30N2O7/c1-4-15-6-5-7-16(12-15)8-9-17-10-11-21(34)23-19(17)13-18-14-20-25(33(2)3)27(36)24(30(32)39)29(38)31(20,40)28(37)22(18)26(23)35/h5-7,10-12,18,20,25,34-35,38,40H,4,13-14H2,1-3H3,(H2,32,39)/t18-,20-,25-,31-/m1/s1
InChIKeyQGMJHMYIEUVLNY-SGJIDUICSA-N
XLogP1.93
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691932
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691934
(4R,4aS,5aS,12aR)-7-but-1-ynyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461351
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691902
3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid
CID 54691894
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
7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692031
(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-hex-1-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476180
(4R,4aS,5aS,12aR)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475742
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-phenylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59095612
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-ethyl-2-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135545902
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59984309) is (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1cccc(C#Cc2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c1.
What is the InChIKey of (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QGMJHMYIEUVLNY-SGJIDUICSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-4-15-6-5-7-16(12-15)8-9-17-10-11-21(34)23-19(17)13-18-14-20-25(33(2)3)27(36)24(30(32)39)29(38)31(20,40)28(37)22(18)26(23)35/h5-7,10-12,18,20,25,34-35,38,40H,4,13-14H2,1-3H3,(H2,32,39)/t18-,20-,25-,31-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 1.93, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59984309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).