11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

C36H46N4O4 — CID 90003211

IUPAC11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1(C(=O)NCc2ccnnc2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C36H46N4O4/c1-30(2)24-8-10-34(6)25(33(24,5)17-23(19-37)28(30)42)16-27(41)36(44)26-18-32(4,12-11-31(26,3)13-14-35(34,36)7)29(43)38-20-22-9-15-39-40-21-22/h9,15-17,21,24,26,44H,8,10-14,18,20H2,1-7H3,(H,38,43)
InChIKeyRGHUBAOGQXWWKI-UHFFFAOYSA-N
MW598.79 g/mol
LogP5.43
Rot. Bonds3

About 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 90003211) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID90003211
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1(C(=O)NCc2ccnnc2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C36H46N4O4/c1-30(2)24-8-10-34(6)25(33(24,5)17-23(19-37)28(30)42)16-27(41)36(44)26-18-32(4,12-11-31(26,3)13-14-35(34,36)7)29(43)38-20-22-9-15-39-40-21-22/h9,15-17,21,24,26,44H,8,10-14,18,20H2,1-7H3,(H,38,43)
InChIKeyRGHUBAOGQXWWKI-UHFFFAOYSA-N
XLogP5.43
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 90003211) is 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CC1(C(=O)NCc2ccnnc2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1.
What is the InChIKey of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is RGHUBAOGQXWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-30(2)24-8-10-34(6)25(33(24,5)17-23(19-37)28(30)42)16-27(41)36(44)26-18-32(4,12-11-31(26,3)13-14-35(34,36)7)29(43)38-20-22-9-15-39-40-21-22/h9,15-17,21,24,26,44H,8,10-14,18,20H2,1-7H3,(H,38,43).
What are the key properties of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(pyridazin-4-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 90003211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).