pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate

C19H19N3O2 — CID 87044291

IUPACpyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2cccnc2)c(C)n1Cc1ccccn1
InChIInChI=1S/C19H19N3O2/c1-14-10-18(19(23)24-13-16-6-5-8-20-11-16)15(2)22(14)12-17-7-3-4-9-21-17/h3-11H,12-13H2,1-2H3
InChIKeyCRDNEJQRUJQZKN-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.30
Rot. Bonds5

About pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate

pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 87044291) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID87044291
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Namepyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2cccnc2)c(C)n1Cc1ccccn1
InChIInChI=1S/C19H19N3O2/c1-14-10-18(19(23)24-13-16-6-5-8-20-11-16)15(2)22(14)12-17-7-3-4-9-21-17/h3-11H,12-13H2,1-2H3
InChIKeyCRDNEJQRUJQZKN-UHFFFAOYSA-N
XLogP3.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 78863541
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
N,2,5-trimethyl-N-(2-phenoxyethyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 78864099
N-[(2-ethoxy-4-pyridinyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 78876055
N-[(3-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86983262
N-(1,2-diphenylethyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 43073082
2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid
CID 119348636
[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 39915731
ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 139687280
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 119996967

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate (CID 87044291) is pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate is Cc1cc(C(=O)OCc2cccnc2)c(C)n1Cc1ccccn1.
What is the InChIKey of pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is CRDNEJQRUJQZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-14-10-18(19(23)24-13-16-6-5-8-20-11-16)15(2)22(14)12-17-7-3-4-9-21-17/h3-11H,12-13H2,1-2H3.
What are the key properties of pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate?
pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 87044291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).