(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C24H26N2O5 — CID 143580526

IUPAC(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESC=C1C(C(N)=O)=C(C)C(N(C)C)[C@@H]2Cc3c(c(O)c4c(O)cccc4c3C)C(=O)[C@]12O
InChIInChI=1S/C24H26N2O5/c1-10-13-7-6-8-16(27)18(13)21(28)19-14(10)9-15-20(26(4)5)11(2)17(23(25)30)12(3)24(15,31)22(19)29/h6-8,15,20,27-28,31H,3,9H2,1-2,4-5H3,(H2,25,30)/t15-,20?,24-/m0/s1
InChIKeyMMCMRSQZCHQMQL-QLODVIIJSA-N
MW422.48 g/mol
LogP1.95
Rot. Bonds2

About (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 143580526) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID143580526
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESC=C1C(C(N)=O)=C(C)C(N(C)C)[C@@H]2Cc3c(c(O)c4c(O)cccc4c3C)C(=O)[C@]12O
InChIInChI=1S/C24H26N2O5/c1-10-13-7-6-8-16(27)18(13)21(28)19-14(10)9-15-20(26(4)5)11(2)17(23(25)30)12(3)24(15,31)22(19)29/h6-8,15,20,27-28,31H,3,9H2,1-2,4-5H3,(H2,25,30)/t15-,20?,24-/m0/s1
InChIKeyMMCMRSQZCHQMQL-QLODVIIJSA-N
XLogP1.95
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
CID 163184974
(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 122198285
9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 54725931
(3S,5S)-4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-5-(dimethylamino)-2,3-dihydroxy-6-oxocyclohexene-1-carboxamide
CID 136664751
N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 134883129
(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
CID 124632447
(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 58647569
(4S,4aS,5aR,12aS)-7-[3-(2-aminoethylcarbamoyl)phenyl]-4-(dimethylamino)-10,11,12a-trihydroxy-3-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67635689
(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 59653948
(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;methane
CID 157243623
4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229625
(4S,4aS,5aR,12aR)-7-(cyclopropylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 157157867

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 143580526) is (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide is C=C1C(C(N)=O)=C(C)C(N(C)C)[C@@H]2Cc3c(c(O)c4c(O)cccc4c3C)C(=O)[C@]12O.
What is the InChIKey of (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is MMCMRSQZCHQMQL-QLODVIIJSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-10-13-7-6-8-16(27)18(13)21(28)19-14(10)9-15-20(26(4)5)11(2)17(23(25)30)12(3)24(15,31)22(19)29/h6-8,15,20,27-28,31H,3,9H2,1-2,4-5H3,(H2,25,30)/t15-,20?,24-/m0/s1.
What are the key properties of (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 1.95, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 143580526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).