7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C22H26N2O7S — CID 134184777

IUPAC7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCSCc1cc(CN)c2c(c1O)C(O)=C1C(=O)C3(O)C(=O)C(C(N)=O)C(O)CC3CC1C2
InChIInChI=1S/C22H26N2O7S/c1-32-7-10-2-9(6-23)12-4-8-3-11-5-13(25)16(21(24)30)20(29)22(11,31)19(28)14(8)18(27)15(12)17(10)26/h2,8,11,13,16,25-27,31H,3-7,23H2,1H3,(H2,24,30)
InChIKeyMYUJOGHGUAMKLB-UHFFFAOYSA-N
MW462.52 g/mol
LogP-0.09
Rot. Bonds4

About 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184777) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184777
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCSCc1cc(CN)c2c(c1O)C(O)=C1C(=O)C3(O)C(=O)C(C(N)=O)C(O)CC3CC1C2
InChIInChI=1S/C22H26N2O7S/c1-32-7-10-2-9(6-23)12-4-8-3-11-5-13(25)16(21(24)30)20(29)22(11,31)19(28)14(8)18(27)15(12)17(10)26/h2,8,11,13,16,25-27,31H,3-7,23H2,1H3,(H2,24,30)
InChIKeyMYUJOGHGUAMKLB-UHFFFAOYSA-N
XLogP-0.09
TPSA184.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722602
(4aS,5aR,12aR)-9-(acetamidomethyl)-7-ethyl-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184442
9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184949
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7,9-bis(prop-1-ynyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184869
(4aS,5aR,12aR)-9-amino-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184295
(4aS,5aR,12aR)-9-(anilinomethyl)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184845
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184343
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 137301268
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184947
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-prop-1-ynyl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184996
ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate
CID 166899155
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(2-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184993

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184777) is 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CSCc1cc(CN)c2c(c1O)C(O)=C1C(=O)C3(O)C(=O)C(C(N)=O)C(O)CC3CC1C2.
What is the InChIKey of 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is MYUJOGHGUAMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-32-7-10-2-9(6-23)12-4-8-3-11-5-13(25)16(21(24)30)20(29)22(11,31)19(28)14(8)18(27)15(12)17(10)26/h2,8,11,13,16,25-27,31H,3-7,23H2,1H3,(H2,24,30).
What are the key properties of 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 462.52 g/mol, XLogP of -0.09, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).