4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine

C24H23N5 — CID 121285726

IUPAC4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine
SMILESC1=CC(C(c2ccc[nH]2)c2ccc(C(c3ccncc3)c3ccc[nH]3)[nH]2)=CCN1
InChIInChI=1S/C24H23N5/c1-3-19(27-11-1)23(17-7-13-25-14-8-17)21-5-6-22(29-21)24(20-4-2-12-28-20)18-9-15-26-16-10-18/h1-15,23-24,26-29H,16H2
InChIKeyARFPOPGYHWCOQX-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.42
Rot. Bonds6

About 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine

4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine (PubChem CID 121285726) has the molecular formula C24H23N5 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine.

Molecular Properties

Compound Name4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine
PubChem CID121285726
Molecular FormulaC24H23N5
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine
SMILESC1=CC(C(c2ccc[nH]2)c2ccc(C(c3ccncc3)c3ccc[nH]3)[nH]2)=CCN1
InChIInChI=1S/C24H23N5/c1-3-19(27-11-1)23(17-7-13-25-14-8-17)21-5-6-22(29-21)24(20-4-2-12-28-20)18-9-15-26-16-10-18/h1-15,23-24,26-29H,16H2
InChIKeyARFPOPGYHWCOQX-UHFFFAOYSA-N
XLogP4.42
TPSA72.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine?
The IUPAC name of 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine (CID 121285726) is 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine.
What is the SMILES notation for 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine?
The canonical SMILES for 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine is C1=CC(C(c2ccc[nH]2)c2ccc(C(c3ccncc3)c3ccc[nH]3)[nH]2)=CCN1.
What is the InChIKey of 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine?
The InChIKey is ARFPOPGYHWCOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5/c1-3-19(27-11-1)23(17-7-13-25-14-8-17)21-5-6-22(29-21)24(20-4-2-12-28-20)18-9-15-26-16-10-18/h1-15,23-24,26-29H,16H2.
What are the key properties of 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine?
4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine has a molecular weight of 381.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1,2-dihydropyridin-4-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]pyridine is sourced from PubChem (CID 121285726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).