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

C20H17ClN2O7 — CID 91254674

IUPAC(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESNCc1cc(Cl)c2cc3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)C[C@@H]1C3
InChIInChI=1S/C20H17ClN2O7/c21-10-3-7(5-22)15(25)13-9(10)2-6-1-8-4-11(24)14(19(23)29)18(28)20(8,30)17(27)12(6)16(13)26/h2-3,8,14,25-26,30H,1,4-5,22H2,(H2,23,29)/t8-,14?,20-/m0/s1
InChIKeyRYBMFJLTRMWLPO-OARPCGPHSA-N
MW432.82 g/mol
LogP0.09
Rot. Bonds2

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

(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 91254674) has the molecular formula C20H17ClN2O7 and a molecular weight of 432.82 g/mol. Its IUPAC name is (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID91254674
Molecular FormulaC20H17ClN2O7
Molecular Weight432.82 g/mol
Exact Mass432.07
IUPAC Name(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESNCc1cc(Cl)c2cc3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)C[C@@H]1C3
InChIInChI=1S/C20H17ClN2O7/c21-10-3-7(5-22)15(25)13-9(10)2-6-1-8-4-11(24)14(19(23)29)18(28)20(8,30)17(27)12(6)16(13)26/h2-3,8,14,25-26,30H,1,4-5,22H2,(H2,23,29)/t8-,14?,20-/m0/s1
InChIKeyRYBMFJLTRMWLPO-OARPCGPHSA-N
XLogP0.09
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 90746263
(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
(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)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 58648230
(4aS,5aR,12aS)-9-(aminomethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90714035
(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
7-cyclopentyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229739
(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91263289
(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10194864
(4aS,12aR)-10,11,12a-trihydroxy-4-(hydroxyamino)-1,3,12-trioxo-7-pyrazin-2-yl-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 136652218
(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229308

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 91254674) is (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is NCc1cc(Cl)c2cc3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)C[C@@H]1C3.
What is the InChIKey of (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is RYBMFJLTRMWLPO-OARPCGPHSA-N. The full InChI is InChI=1S/C20H17ClN2O7/c21-10-3-7(5-22)15(25)13-9(10)2-6-1-8-4-11(24)14(19(23)29)18(28)20(8,30)17(27)12(6)16(13)26/h2-3,8,14,25-26,30H,1,4-5,22H2,(H2,23,29)/t8-,14?,20-/m0/s1.
What are the key properties of (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 432.82 g/mol, XLogP of 0.09, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91254674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).