[2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone

C23H31N3O3 — CID 138058306

IUPAC[2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone
SMILESCc1ncccc1OCC1CCCN1C(=O)c1cc(C)n(C2CCOCC2)c1C
InChIInChI=1S/C23H31N3O3/c1-16-14-21(18(3)26(16)19-8-12-28-13-9-19)23(27)25-11-5-6-20(25)15-29-22-7-4-10-24-17(22)2/h4,7,10,14,19-20H,5-6,8-9,11-13,15H2,1-3H3
InChIKeyNPSKNPLYRXOHBD-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.84
Rot. Bonds5

About [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone

[2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone (PubChem CID 138058306) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone
PubChem CID138058306
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone
SMILESCc1ncccc1OCC1CCCN1C(=O)c1cc(C)n(C2CCOCC2)c1C
InChIInChI=1S/C23H31N3O3/c1-16-14-21(18(3)26(16)19-8-12-28-13-9-19)23(27)25-11-5-6-20(25)15-29-22-7-4-10-24-17(22)2/h4,7,10,14,19-20H,5-6,8-9,11-13,15H2,1-3H3
InChIKeyNPSKNPLYRXOHBD-UHFFFAOYSA-N
XLogP3.84
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone (CID 138058306) is [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone is Cc1ncccc1OCC1CCCN1C(=O)c1cc(C)n(C2CCOCC2)c1C.
What is the InChIKey of [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone?
The InChIKey is NPSKNPLYRXOHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16-14-21(18(3)26(16)19-8-12-28-13-9-19)23(27)25-11-5-6-20(25)15-29-22-7-4-10-24-17(22)2/h4,7,10,14,19-20H,5-6,8-9,11-13,15H2,1-3H3.
What are the key properties of [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone?
[2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone has a molecular weight of 397.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(oxan-4-yl)pyrrol-3-yl]-[2-[(2-methyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138058306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).