(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C31H36N2O8 — CID 134184282

IUPAC(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C31H36N2O8/c1-4-33(5-2)14-15-6-9-23(41-3)19(10-15)18-7-8-21(34)25-20(18)12-16-11-17-13-22(35)26(30(32)39)29(38)31(17,40)28(37)24(16)27(25)36/h6-10,16-17,22,26,34-36,40H,4-5,11-14H2,1-3H3,(H2,32,39)/t16-,17+,22?,26?,31+/m1/s1
InChIKeyHTFNSLAGXHMRFS-BFROAILJSA-N
MW564.64 g/mol
LogP2.11
Rot. Bonds7

About (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184282) has the molecular formula C31H36N2O8 and a molecular weight of 564.64 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184282
Molecular FormulaC31H36N2O8
Molecular Weight564.64 g/mol
Exact Mass564.25
IUPAC Name(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C31H36N2O8/c1-4-33(5-2)14-15-6-9-23(41-3)19(10-15)18-7-8-21(34)25-20(18)12-16-11-17-13-22(35)26(30(32)39)29(38)31(17,40)28(37)24(16)27(25)36/h6-10,16-17,22,26,34-36,40H,4-5,11-14H2,1-3H3,(H2,32,39)/t16-,17+,22?,26?,31+/m1/s1
InChIKeyHTFNSLAGXHMRFS-BFROAILJSA-N
XLogP2.11
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184999
(4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184689
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70893287
(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91106911
(4aS,5aR,12aR)-7-(4-fluorophenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184824
(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184943
(4aS,5aR,12aR)-7-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184678
(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475269
(4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185006
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54690002
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(2-methoxy-5-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 122680468
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134183641

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184282) is (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1.
What is the InChIKey of (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is HTFNSLAGXHMRFS-BFROAILJSA-N. The full InChI is InChI=1S/C31H36N2O8/c1-4-33(5-2)14-15-6-9-23(41-3)19(10-15)18-7-8-21(34)25-20(18)12-16-11-17-13-22(35)26(30(32)39)29(38)31(17,40)28(37)24(16)27(25)36/h6-10,16-17,22,26,34-36,40H,4-5,11-14H2,1-3H3,(H2,32,39)/t16-,17+,22?,26?,31+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 2.11, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).