2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one

C20H18N2O3 — CID 166615463

IUPAC2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCC(Cc2cccnc2)C1
InChIInChI=1S/C20H18N2O3/c23-17-11-19(25-18-6-2-1-5-16(17)18)20(24)22-9-7-15(13-22)10-14-4-3-8-21-12-14/h1-6,8,11-12,15H,7,9-10,13H2
InChIKeyLBTUZKXQRLDDQZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.89
Rot. Bonds3

About 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one

2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one (PubChem CID 166615463) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
PubChem CID166615463
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCC(Cc2cccnc2)C1
InChIInChI=1S/C20H18N2O3/c23-17-11-19(25-18-6-2-1-5-16(17)18)20(24)22-9-7-15(13-22)10-14-4-3-8-21-12-14/h1-6,8,11-12,15H,7,9-10,13H2
InChIKeyLBTUZKXQRLDDQZ-UHFFFAOYSA-N
XLogP2.89
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1H-pyrazol-5-ylmethyl)piperidine-1-carbonyl]chromen-4-one
CID 110106509
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one
CID 42210971
2-hydroxy-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 110269394
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
2-(3-pyridin-4-yloxypiperidine-1-carbonyl)chromen-4-one
CID 122255813
1,3-oxazol-5-yl-[(3S)-3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 95846143
3-[1-(4-oxochromene-2-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159763
pyridin-4-yl-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 110096200
[3-(dimethylamino)phenyl]-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 166618457

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one (CID 166615463) is 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCC(Cc2cccnc2)C1.
What is the InChIKey of 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one?
The InChIKey is LBTUZKXQRLDDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-17-11-19(25-18-6-2-1-5-16(17)18)20(24)22-9-7-15(13-22)10-14-4-3-8-21-12-14/h1-6,8,11-12,15H,7,9-10,13H2.
What are the key properties of 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one?
2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one has a molecular weight of 334.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 166615463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).