(4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

C22H25ClN2O7 — CID 157384937

IUPAC(4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
SMILESC.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(Cl)cc4C[C@H]3C[C@@H]12
InChIInChI=1S/C21H21ClN2O7.CH4/c1-24(2)15-10-5-8-3-7-4-9(22)6-11(25)12(7)16(26)13(8)18(28)21(10,31)19(29)14(17(15)27)20(23)30;/h4,6,8,10,15,25-26,29,31H,3,5H2,1-2H3,(H2,23,30);1H4/t8-,10-,15-,21-;/m0./s1
InChIKeyMRDAURHOCMRMQL-NBHPIUEDSA-N
MW464.90 g/mol
LogP1.25
Rot. Bonds2

About (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

(4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (PubChem CID 157384937) has the molecular formula C22H25ClN2O7 and a molecular weight of 464.90 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
PubChem CID157384937
Molecular FormulaC22H25ClN2O7
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name(4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
SMILESC.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(Cl)cc4C[C@H]3C[C@@H]12
InChIInChI=1S/C21H21ClN2O7.CH4/c1-24(2)15-10-5-8-3-7-4-9(22)6-11(25)12(7)16(26)13(8)18(28)21(10,31)19(29)14(17(15)27)20(23)30;/h4,6,8,10,15,25-26,29,31H,3,5H2,1-2H3,(H2,23,30);1H4/t8-,10-,15-,21-;/m0./s1
InChIKeyMRDAURHOCMRMQL-NBHPIUEDSA-N
XLogP1.25
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,4aS,5aR,12aR)-8-[amino(methyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126585952
4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67602025
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
CID 67036747
9-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 70205821
(4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54720939
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-chlorothiophene
CID 174452149
(4S,4aS,5aR,12aR)-7-amino-4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815253
(4S,12aR)-9-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54727778
(4S,4aS,5aR,12aR)-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817217
(6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
CID 54742642

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The IUPAC name of (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (CID 157384937) is (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.
What is the SMILES notation for (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The canonical SMILES for (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is C.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(Cl)cc4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The InChIKey is MRDAURHOCMRMQL-NBHPIUEDSA-N. The full InChI is InChI=1S/C21H21ClN2O7.CH4/c1-24(2)15-10-5-8-3-7-4-9(22)6-11(25)12(7)16(26)13(8)18(28)21(10,31)19(29)14(17(15)27)20(23)30;/h4,6,8,10,15,25-26,29,31H,3,5H2,1-2H3,(H2,23,30);1H4/t8-,10-,15-,21-;/m0./s1.
What are the key properties of (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
(4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane has a molecular weight of 464.90 g/mol, XLogP of 1.25, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is sourced from PubChem (CID 157384937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).