(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C22H22ClN3O7 — CID 91343594

IUPAC(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4c(Cl)cc(CN)c(O)c4c3O)C[C@@H]12
InChIInChI=1S/C22H22ClN3O7/c1-26(2)15-10-4-7-3-9-11(23)5-8(6-24)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(25)32/h3,5,10,14-15,27-28,33H,4,6,24H2,1-2H3,(H2,25,32)/t10-,14?,15-,22-/m0/s1
InChIKeyKHBJNCVIMOCBAG-VFNLIZJFSA-N
MW475.89 g/mol
LogP-0.37
Rot. Bonds3

About (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 91343594) has the molecular formula C22H22ClN3O7 and a molecular weight of 475.89 g/mol. Its IUPAC name is (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID91343594
Molecular FormulaC22H22ClN3O7
Molecular Weight475.89 g/mol
Exact Mass475.11
IUPAC Name(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4c(Cl)cc(CN)c(O)c4c3O)C[C@@H]12
InChIInChI=1S/C22H22ClN3O7/c1-26(2)15-10-4-7-3-9-11(23)5-8(6-24)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(25)32/h3,5,10,14-15,27-28,33H,4,6,24H2,1-2H3,(H2,25,32)/t10-,14?,15-,22-/m0/s1
InChIKeyKHBJNCVIMOCBAG-VFNLIZJFSA-N
XLogP-0.37
TPSA184.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-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,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
(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91254674
(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-7-(methoxymethyl)-9-(2-methylpropyl)-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 90944796
(15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide
CID 91059899
(4S,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345847
(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 90746263
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10140925
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10231384
(4S,12aS)-8-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57299995
(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123853314
(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid
CID 90950296

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 91343594) is (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4c(Cl)cc(CN)c(O)c4c3O)C[C@@H]12.
What is the InChIKey of (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is KHBJNCVIMOCBAG-VFNLIZJFSA-N. The full InChI is InChI=1S/C22H22ClN3O7/c1-26(2)15-10-4-7-3-9-11(23)5-8(6-24)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(25)32/h3,5,10,14-15,27-28,33H,4,6,24H2,1-2H3,(H2,25,32)/t10-,14?,15-,22-/m0/s1.
What are the key properties of (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 475.89 g/mol, XLogP of -0.37, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91343594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).