[4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate

C29H27N5O3 — CID 69371459

IUPAC[4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(C(c2ccc(C#N)cc2)N2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C29H27N5O3/c1-33(2)29(36)37-26-13-11-23(12-14-26)27(22-7-3-20(17-30)4-8-22)34-16-15-25(19-34)32-28(35)24-9-5-21(18-31)6-10-24/h3-14,25,27H,15-16,19H2,1-2H3,(H,32,35)
InChIKeyUIFIWKPITGCADD-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.08
Rot. Bonds6

About [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate

[4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 69371459) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate
PubChem CID69371459
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name[4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(C(c2ccc(C#N)cc2)N2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C29H27N5O3/c1-33(2)29(36)37-26-13-11-23(12-14-26)27(22-7-3-20(17-30)4-8-22)34-16-15-25(19-34)32-28(35)24-9-5-21(18-31)6-10-24/h3-14,25,27H,15-16,19H2,1-2H3,(H,32,35)
InChIKeyUIFIWKPITGCADD-UHFFFAOYSA-N
XLogP4.08
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide
CID 11597875
4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 16734720
N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 67437231
4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 69374787
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide
CID 69372047
6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 67436469
N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 11540532
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
CID 69374180
6-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 73034137
6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 11627084
6-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 69371725
6-cyano-N-[(3R)-1-[(4-propan-2-yloxyphenyl)-(6-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 16733945

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate (CID 69371459) is [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(C(c2ccc(C#N)cc2)N2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is UIFIWKPITGCADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-33(2)29(36)37-26-13-11-23(12-14-26)27(22-7-3-20(17-30)4-8-22)34-16-15-25(19-34)32-28(35)24-9-5-21(18-31)6-10-24/h3-14,25,27H,15-16,19H2,1-2H3,(H,32,35).
What are the key properties of [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate?
[4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 493.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 69371459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).