1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane

C17H27N3 — CID 120897267

IUPAC1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane
SMILESCC1(CN2CCCCCC2c2ccncc2)CCNC1
InChIInChI=1S/C17H27N3/c1-17(8-11-19-13-17)14-20-12-4-2-3-5-16(20)15-6-9-18-10-7-15/h6-7,9-10,16,19H,2-5,8,11-14H2,1H3
InChIKeyLYLLMNMQEYJPEO-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.00
Rot. Bonds3

About 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane

1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane (PubChem CID 120897267) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane.

Molecular Properties

Compound Name1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane
PubChem CID120897267
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane
SMILESCC1(CN2CCCCCC2c2ccncc2)CCNC1
InChIInChI=1S/C17H27N3/c1-17(8-11-19-13-17)14-20-12-4-2-3-5-16(20)15-6-9-18-10-7-15/h6-7,9-10,16,19H,2-5,8,11-14H2,1H3
InChIKeyLYLLMNMQEYJPEO-UHFFFAOYSA-N
XLogP3.00
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 120899896
1-[(3-methylpyrrolidin-3-yl)methyl]-2-(5-methylthiophen-2-yl)pyrrolidine
CID 120900015
2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride
CID 120900766
2-cyclopentyl-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine;hydrochloride
CID 120899104
2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride
CID 120901659
3-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole
CID 120899647
1-[(2-methylphenyl)methyl]-2-pyridin-4-ylazepane
CID 112826237
1-[(2-fluorophenyl)methyl]-2-pyridin-4-ylazepane
CID 112826234
1-[(3-methylpyrrolidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine;hydrochloride
CID 120899306
2-[(4-fluorophenyl)methyl]-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine;hydrochloride
CID 120899076
2-(2-methylbutan-2-yl)-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 120901374
2-ethyl-1-[(4-methylpiperidin-4-yl)methyl]piperidine
CID 63122677

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane?
The IUPAC name of 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane (CID 120897267) is 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane.
What is the SMILES notation for 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane?
The canonical SMILES for 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane is CC1(CN2CCCCCC2c2ccncc2)CCNC1.
What is the InChIKey of 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane?
The InChIKey is LYLLMNMQEYJPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-17(8-11-19-13-17)14-20-12-4-2-3-5-16(20)15-6-9-18-10-7-15/h6-7,9-10,16,19H,2-5,8,11-14H2,1H3.
What are the key properties of 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane?
1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane has a molecular weight of 273.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane is sourced from PubChem (CID 120897267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).