(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H25N3O7 — CID 90879222

IUPAC(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(C#Cc2ccccn2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H25N3O7/c1-31(2)18-11-13(6-7-16-5-3-4-8-30-16)23(33)21-17(18)10-14-9-15-12-19(32)22(27(29)37)26(36)28(15,38)25(35)20(14)24(21)34/h3-5,8,11,14-15,20,22,33,38H,9-10,12H2,1-2H3,(H2,29,37)/t14-,15+,20?,22?,28+/m1/s1
InChIKeyPVMOKMMKBWUYME-QNOJNRQCSA-N
MW515.52 g/mol
LogP0.19
Rot. Bonds2

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90879222) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90879222
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(C#Cc2ccccn2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H25N3O7/c1-31(2)18-11-13(6-7-16-5-3-4-8-30-16)23(33)21-17(18)10-14-9-15-12-19(32)22(27(29)37)26(36)28(15,38)25(35)20(14)24(21)34/h3-5,8,11,14-15,20,22,33,38H,9-10,12H2,1-2H3,(H2,29,37)/t14-,15+,20?,22?,28+/m1/s1
InChIKeyPVMOKMMKBWUYME-QNOJNRQCSA-N
XLogP0.19
TPSA167.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90879222) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(C#Cc2ccccn2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is PVMOKMMKBWUYME-QNOJNRQCSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-31(2)18-11-13(6-7-16-5-3-4-8-30-16)23(33)21-17(18)10-14-9-15-12-19(32)22(27(29)37)26(36)28(15,38)25(35)20(14)24(21)34/h3-5,8,11,14-15,20,22,33,38H,9-10,12H2,1-2H3,(H2,29,37)/t14-,15+,20?,22?,28+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-pyridin-2-ylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90879222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).