(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

C28H32Cl3N5O8 — CID 70205249

IUPAC(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
SMILESCCC(C(=O)Nc1c(Cl)cc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)n1ccnc1.Cl.Cl
InChIInChI=1S/C28H30ClN5O8.2ClH/c1-4-15(34-6-5-31-10-34)27(41)32-19-14(29)9-12-7-11-8-13-20(33(2)3)23(37)18(26(30)40)25(39)28(13,42)24(38)17(11)21(35)16(12)22(19)36;;/h5-6,9-11,13,15,20,35-36,39,42H,4,7-8H2,1-3H3,(H2,30,40)(H,32,41);2*1H/t11?,13?,15?,20-,28-;;/m0../s1
InChIKeyBHBOYBMMJJFQPW-NUQJNBQJSA-N
MW672.95 g/mol
LogP2.25
Rot. Bonds6

About (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 70205249) has the molecular formula C28H32Cl3N5O8 and a molecular weight of 672.95 g/mol. Its IUPAC name is (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
PubChem CID70205249
Molecular FormulaC28H32Cl3N5O8
Molecular Weight672.95 g/mol
Exact Mass671.13
IUPAC Name(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
SMILESCCC(C(=O)Nc1c(Cl)cc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)n1ccnc1.Cl.Cl
InChIInChI=1S/C28H30ClN5O8.2ClH/c1-4-15(34-6-5-31-10-34)27(41)32-19-14(29)9-12-7-11-8-13-20(33(2)3)23(37)18(26(30)40)25(39)28(13,42)24(38)17(11)21(35)16(12)22(19)36;;/h5-6,9-11,13,15,20,35-36,39,42H,4,7-8H2,1-3H3,(H2,30,40)(H,32,41);2*1H/t11?,13?,15?,20-,28-;;/m0../s1
InChIKeyBHBOYBMMJJFQPW-NUQJNBQJSA-N
XLogP2.25
TPSA208.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride 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,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 70204703
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)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70206760
(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
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-(imidazol-1-ylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815317
(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 70193199
4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67602025
(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride
CID 90664802
(4S,4aS,5aR,14aR)-4,9-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733781
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?
The IUPAC name of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (CID 70205249) is (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.
What is the SMILES notation for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?
The canonical SMILES for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is CCC(C(=O)Nc1c(Cl)cc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)n1ccnc1.Cl.Cl.
What is the InChIKey of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?
The InChIKey is BHBOYBMMJJFQPW-NUQJNBQJSA-N. The full InChI is InChI=1S/C28H30ClN5O8.2ClH/c1-4-15(34-6-5-31-10-34)27(41)32-19-14(29)9-12-7-11-8-13-20(33(2)3)23(37)18(26(30)40)25(39)28(13,42)24(38)17(11)21(35)16(12)22(19)36;;/h5-6,9-11,13,15,20,35-36,39,42H,4,7-8H2,1-3H3,(H2,30,40)(H,32,41);2*1H/t11?,13?,15?,20-,28-;;/m0../s1.
What are the key properties of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?
(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 672.95 g/mol, XLogP of 2.25, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(2-imidazol-1-ylbutanoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70205249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).