4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H27N3O8 — CID 54691898

IUPAC4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)Cc5ccccn5)c4CC3CC12
InChIInChI=1S/C28H27N3O8/c1-31(2)22-16-10-12-9-15-14(18(33)11-13-5-3-4-8-30-13)6-7-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h3-8,12,16,22,32,34,37,39H,9-11H2,1-2H3,(H2,29,38)
InChIKeyJREVVESKDPWJFJ-UHFFFAOYSA-N
MW533.54 g/mol
LogP0.78
Rot. Bonds5

About 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54691898) has the molecular formula C28H27N3O8 and a molecular weight of 533.54 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54691898
Molecular FormulaC28H27N3O8
Molecular Weight533.54 g/mol
Exact Mass533.18
IUPAC Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)Cc5ccccn5)c4CC3CC12
InChIInChI=1S/C28H27N3O8/c1-31(2)22-16-10-12-9-15-14(18(33)11-13-5-3-4-8-30-13)6-7-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h3-8,12,16,22,32,34,37,39H,9-11H2,1-2H3,(H2,29,38)
InChIKeyJREVVESKDPWJFJ-UHFFFAOYSA-N
XLogP0.78
TPSA191.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 50.78
H-Bond Donors ≤ 55
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 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54691898) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)Cc5ccccn5)c4CC3CC12.
What is the InChIKey of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is JREVVESKDPWJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O8/c1-31(2)22-16-10-12-9-15-14(18(33)11-13-5-3-4-8-30-13)6-7-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h3-8,12,16,22,32,34,37,39H,9-11H2,1-2H3,(H2,29,38).
What are the key properties of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 0.78, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54691898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).