1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C20H22N6O2 — CID 110270247

IUPAC1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCc1ccc(Oc2cccc(C3CCCN3C(=O)CCn3cnnn3)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-15-7-9-16(10-8-15)28-19-6-2-4-17(22-19)18-5-3-12-26(18)20(27)11-13-25-14-21-23-24-25/h2,4,6-10,14,18H,3,5,11-13H2,1H3
InChIKeyONEQLDOUFRAFHS-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.92
Rot. Bonds6

About 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 110270247) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID110270247
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCc1ccc(Oc2cccc(C3CCCN3C(=O)CCn3cnnn3)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-15-7-9-16(10-8-15)28-19-6-2-4-17(22-19)18-5-3-12-26(18)20(27)11-13-25-14-21-23-24-25/h2,4,6-10,14,18H,3,5,11-13H2,1H3
InChIKeyONEQLDOUFRAFHS-UHFFFAOYSA-N
XLogP2.92
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110270269
1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 92617216
1-methyl-5-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidine-1-carbonyl]pyridin-2-one
CID 110270348
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 125434345
1-[2-(1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 128962564
1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 51584706
3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 92615273
3-(1-methylpyrazol-3-yl)-1-[(2S)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]propan-1-one
CID 164632753
1-methyl-3-[3-[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 136515688
(2-methylpyrazol-3-yl)-[2-(6-phenoxy-2-pyridinyl)pyrrolidin-1-yl]methanone
CID 110270300
1-[(2R)-2-[6-(2-fluorophenoxy)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95846664

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 110270247) is 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is Cc1ccc(Oc2cccc(C3CCCN3C(=O)CCn3cnnn3)n2)cc1.
What is the InChIKey of 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is ONEQLDOUFRAFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-15-7-9-16(10-8-15)28-19-6-2-4-17(22-19)18-5-3-12-26(18)20(27)11-13-25-14-21-23-24-25/h2,4,6-10,14,18H,3,5,11-13H2,1H3.
What are the key properties of 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 378.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(4-methylphenoxy)-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 110270247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).