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

C26H26N4O8 — CID 177229416

IUPAC1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnc[nH]5)c4CC3CC2C(N2CCOCC2)C1=O
InChIInChI=1S/C26H26N4O8/c27-25(36)19-22(33)20(30-3-5-38-6-4-30)14-8-11-7-13-12(15-9-28-10-29-15)1-2-16(31)18(13)21(32)17(11)23(34)26(14,37)24(19)35/h1-2,9-11,14,20,31-32,35,37H,3-8H2,(H2,27,36)(H,28,29)
InChIKeyXMTARJHOAHRDJT-UHFFFAOYSA-N
MW522.51 g/mol
LogP0.12
Rot. Bonds3

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

1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229416) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229416
Molecular FormulaC26H26N4O8
Molecular Weight522.51 g/mol
Exact Mass522.18
IUPAC Name1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnc[nH]5)c4CC3CC2C(N2CCOCC2)C1=O
InChIInChI=1S/C26H26N4O8/c27-25(36)19-22(33)20(30-3-5-38-6-4-30)14-8-11-7-13-12(15-9-28-10-29-15)1-2-16(31)18(13)21(32)17(11)23(34)26(14,37)24(19)35/h1-2,9-11,14,20,31-32,35,37H,3-8H2,(H2,27,36)(H,28,29)
InChIKeyXMTARJHOAHRDJT-UHFFFAOYSA-N
XLogP0.12
TPSA199.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229416) is 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnc[nH]5)c4CC3CC2C(N2CCOCC2)C1=O.
What is the InChIKey of 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is XMTARJHOAHRDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8/c27-25(36)19-22(33)20(30-3-5-38-6-4-30)14-8-11-7-13-12(15-9-28-10-29-15)1-2-16(31)18(13)21(32)17(11)23(34)26(14,37)24(19)35/h1-2,9-11,14,20,31-32,35,37H,3-8H2,(H2,27,36)(H,28,29).
What are the key properties of 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 522.51 g/mol, XLogP of 0.12, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11,12a-tetrahydroxy-7-(1H-imidazol-5-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).