N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide

C24H24N4O3 — CID 134801397

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C24H24N4O3/c29-24(27-11-18-5-8-22-23(10-18)31-16-30-22)21-2-1-9-28(21)14-17-3-6-19(7-4-17)20-12-25-15-26-13-20/h3-8,10,12-13,15,21H,1-2,9,11,14,16H2,(H,27,29)
InChIKeyUDTRKNDTLRGZTI-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.15
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 134801397) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID134801397
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C24H24N4O3/c29-24(27-11-18-5-8-22-23(10-18)31-16-30-22)21-2-1-9-28(21)14-17-3-6-19(7-4-17)20-12-25-15-26-13-20/h3-8,10,12-13,15,21H,1-2,9,11,14,16H2,(H,27,29)
InChIKeyUDTRKNDTLRGZTI-UHFFFAOYSA-N
XLogP3.15
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-thiophen-3-ylphenyl)methyl]piperidine-2-carboxamide
CID 134796269
N-methyl-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134799284
N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134803452
N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134799012
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 24792243
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807672
(2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 52521310
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 51094960

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 134801397) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCCN1Cc1ccc(-c2cncnc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UDTRKNDTLRGZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-24(27-11-18-5-8-22-23(10-18)31-16-30-22)21-2-1-9-28(21)14-17-3-6-19(7-4-17)20-12-25-15-26-13-20/h3-8,10,12-13,15,21H,1-2,9,11,14,16H2,(H,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134801397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).