N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C27H30N4O2 — CID 110229617

IUPACN,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCN(CC)C(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C27H30N4O2/c1-3-30(4-2)26(33)27(12-16-31(20-27)25(32)22-10-14-28-15-11-22)18-21-7-5-8-23(17-21)24-9-6-13-29-19-24/h5-11,13-15,17,19H,3-4,12,16,18,20H2,1-2H3
InChIKeyDNBIZHFUEPZTGL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.09
Rot. Bonds7

About N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110229617) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110229617
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCN(CC)C(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C27H30N4O2/c1-3-30(4-2)26(33)27(12-16-31(20-27)25(32)22-10-14-28-15-11-22)18-21-7-5-8-23(17-21)24-9-6-13-29-19-24/h5-11,13-15,17,19H,3-4,12,16,18,20H2,1-2H3
InChIKeyDNBIZHFUEPZTGL-UHFFFAOYSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N,N-diethyl-1-(1-methylpyrazole-3-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92590867
(3R)-N,N-diethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92590847
N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110243400
1-(dimethylsulfamoyl)-N,N-diethyl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229566
(3R)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605015
(3S)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605016
(3R)-N,N-dimethyl-1-(5-methylthiophene-3-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92602399
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585891
(3S)-3-[(3-phenylphenyl)methyl]-N-propan-2-yl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92579934
1-(2,2-dimethylpropanoyl)-N,N-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083917
3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110229728

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110229617) is N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCN(CC)C(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccncc2)C1.
What is the InChIKey of N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is DNBIZHFUEPZTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-3-30(4-2)26(33)27(12-16-31(20-27)25(32)22-10-14-28-15-11-22)18-21-7-5-8-23(17-21)24-9-6-13-29-19-24/h5-11,13-15,17,19H,3-4,12,16,18,20H2,1-2H3.
What are the key properties of N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(pyridine-4-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110229617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).