4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide

C29H38N4O3 — CID 71157165

IUPAC4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)CCOC1(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C29H38N4O3/c1-28(2)9-7-22(8-10-28)24-18-23(29(11-14-35-15-12-29)36-16-13-33(3)4)5-6-25(24)32-27(34)26-17-21(19-30)20-31-26/h5-7,17-18,20,31H,8-16H2,1-4H3,(H,32,34)
InChIKeyQPKAOOFTYWSSPA-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.32
Rot. Bonds8

About 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 71157165) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID71157165
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)CCOC1(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C29H38N4O3/c1-28(2)9-7-22(8-10-28)24-18-23(29(11-14-35-15-12-29)36-16-13-33(3)4)5-6-25(24)32-27(34)26-17-21(19-30)20-31-26/h5-7,17-18,20,31H,8-16H2,1-4H3,(H,32,34)
InChIKeyQPKAOOFTYWSSPA-UHFFFAOYSA-N
XLogP5.32
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide (CID 71157165) is 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide is CN(C)CCOC1(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1.
What is the InChIKey of 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is QPKAOOFTYWSSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-28(2)9-7-22(8-10-28)24-18-23(29(11-14-35-15-12-29)36-16-13-33(3)4)5-6-25(24)32-27(34)26-17-21(19-30)20-31-26/h5-7,17-18,20,31H,8-16H2,1-4H3,(H,32,34).
What are the key properties of 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71157165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).