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

C28H29N3O7 — CID 54691899

IUPAC4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethyl)-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(CCc5ccccn5)c4CC3CC12
InChIInChI=1S/C28H29N3O7/c1-31(2)22-17-12-14-11-16-13(6-8-15-5-3-4-10-30-15)7-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37/h3-5,7,9-10,14,17,22,32-33,36,38H,6,8,11-12H2,1-2H3,(H2,29,37)
InChIKeyKNGXVJLZRSPGIE-UHFFFAOYSA-N
MW519.55 g/mol
LogP1.14
Rot. Bonds5

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

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54691899) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethyl)-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-ylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54691899
Molecular FormulaC28H29N3O7
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethyl)-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(CCc5ccccn5)c4CC3CC12
InChIInChI=1S/C28H29N3O7/c1-31(2)22-17-12-14-11-16-13(6-8-15-5-3-4-10-30-15)7-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37/h3-5,7,9-10,14,17,22,32-33,36,38H,6,8,11-12H2,1-2H3,(H2,29,37)
InChIKeyKNGXVJLZRSPGIE-UHFFFAOYSA-N
XLogP1.14
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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-ylethyl)-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-ylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54691899) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethyl)-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-ylethyl)-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-ylethyl)-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(CCc5ccccn5)c4CC3CC12.
What is the InChIKey of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KNGXVJLZRSPGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-31(2)22-17-12-14-11-16-13(6-8-15-5-3-4-10-30-15)7-9-18(32)20(16)23(33)19(14)25(35)28(17,38)26(36)21(24(22)34)27(29)37/h3-5,7,9-10,14,17,22,32-33,36,38H,6,8,11-12H2,1-2H3,(H2,29,37).
What are the key properties of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 9 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-ylethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54691899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).