(4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H28BrN3O9 — CID 70193221

IUPAC(4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)C(Br)c5ccc(O)cc5)c4O)CC3CC12
InChIInChI=1S/C29H28BrN3O9/c1-33(2)21-15-10-13-9-12-5-8-16(32-28(41)20(30)11-3-6-14(34)7-4-11)22(35)17(12)23(36)18(13)25(38)29(15,42)26(39)19(24(21)37)27(31)40/h3-8,13,15,20-21,34-36,39,42H,9-10H2,1-2H3,(H2,31,40)(H,32,41)/t13?,15?,20?,21-,29-/m0/s1
InChIKeyYMRJAELJGLQAON-NNTVMHTCSA-N
MW642.46 g/mol
LogP1.74
Rot. Bonds5

About (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 70193221) has the molecular formula C29H28BrN3O9 and a molecular weight of 642.46 g/mol. Its IUPAC name is (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID70193221
Molecular FormulaC29H28BrN3O9
Molecular Weight642.46 g/mol
Exact Mass641.10
IUPAC Name(4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)C(Br)c5ccc(O)cc5)c4O)CC3CC12
InChIInChI=1S/C29H28BrN3O9/c1-33(2)21-15-10-13-9-12-5-8-16(32-28(41)20(30)11-3-6-14(34)7-4-11)22(35)17(12)23(36)18(13)25(38)29(15,42)26(39)19(24(21)37)27(31)40/h3-8,13,15,20-21,34-36,39,42H,9-10H2,1-2H3,(H2,31,40)(H,32,41)/t13?,15?,20?,21-,29-/m0/s1
InChIKeyYMRJAELJGLQAON-NNTVMHTCSA-N
XLogP1.74
TPSA210.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.46
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 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)-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
[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid
CID 67475935
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741670
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70193371
(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,12aR)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70193375
N-[(7S)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-methylpyrrolidine-1-carboxamide
CID 67844854
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476215
(4S,4aR,5aS,12aS)-4-(dimethylamino)-9-[[2-(ethylamino)-2-oxoethyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70133728
(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
(4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67771611
(4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 66675529

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 70193221) is (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)C(Br)c5ccc(O)cc5)c4O)CC3CC12.
What is the InChIKey of (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is YMRJAELJGLQAON-NNTVMHTCSA-N. The full InChI is InChI=1S/C29H28BrN3O9/c1-33(2)21-15-10-13-9-12-5-8-16(32-28(41)20(30)11-3-6-14(34)7-4-11)22(35)17(12)23(36)18(13)25(38)29(15,42)26(39)19(24(21)37)27(31)40/h3-8,13,15,20-21,34-36,39,42H,9-10H2,1-2H3,(H2,31,40)(H,32,41)/t13?,15?,20?,21-,29-/m0/s1.
What are the key properties of (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 642.46 g/mol, XLogP of 1.74, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-[[2-bromo-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 70193221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).