(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H21N3O7 — CID 177229100

IUPAC(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCn1cc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1
InChIInChI=1S/C23H21N3O7/c1-26-8-10(7-25-26)12-2-3-14(27)17-13(12)5-9-4-11-6-15(28)18(22(24)32)21(31)23(11,33)20(30)16(9)19(17)29/h2-3,7-9,11,27,29,31,33H,4-6H2,1H3,(H2,24,32)/t9?,11?,23-/m0/s1
InChIKeyBLWMFJCWICKKBH-DSBWQRROSA-N
MW451.44 g/mol
LogP0.82
Rot. Bonds2

About (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229100) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229100
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCn1cc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1
InChIInChI=1S/C23H21N3O7/c1-26-8-10(7-25-26)12-2-3-14(27)17-13(12)5-9-4-11-6-15(28)18(22(24)32)21(31)23(11,33)20(30)16(9)19(17)29/h2-3,7-9,11,27,29,31,33H,4-6H2,1H3,(H2,24,32)/t9?,11?,23-/m0/s1
InChIKeyBLWMFJCWICKKBH-DSBWQRROSA-N
XLogP0.82
TPSA175.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647867
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[5-(methoxymethyl)-3-pyridinyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170228
(4aS,5aR,12aR)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54689979
1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698544
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
7-(3-fluoro-4-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135812962
7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722515
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229732

Frequently Asked Questions

What is the IUPAC name of (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229100) is (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cn1cc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cn1.
What is the InChIKey of (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BLWMFJCWICKKBH-DSBWQRROSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-26-8-10(7-25-26)12-2-3-14(27)17-13(12)5-9-4-11-6-15(28)18(22(24)32)21(31)23(11,33)20(30)16(9)19(17)29/h2-3,7-9,11,27,29,31,33H,4-6H2,1H3,(H2,24,32)/t9?,11?,23-/m0/s1.
What are the key properties of (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 0.82, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).