1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane

C18H29N3 — CID 102541855

IUPAC1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane
SMILESCCCN1CCCC1c1cccnc1N1CCCCCC1
InChIInChI=1S/C18H29N3/c1-2-12-20-15-8-10-17(20)16-9-7-11-19-18(16)21-13-5-3-4-6-14-21/h7,9,11,17H,2-6,8,10,12-15H2,1H3
InChIKeyHJIAKZWWKKXNGK-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.01
Rot. Bonds4

About 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane

1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane (PubChem CID 102541855) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane.

Molecular Properties

Compound Name1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane
PubChem CID102541855
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane
SMILESCCCN1CCCC1c1cccnc1N1CCCCCC1
InChIInChI=1S/C18H29N3/c1-2-12-20-15-8-10-17(20)16-9-7-11-19-18(16)21-13-5-3-4-6-14-21/h7,9,11,17H,2-6,8,10,12-15H2,1H3
InChIKeyHJIAKZWWKKXNGK-UHFFFAOYSA-N
XLogP4.01
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane?
The IUPAC name of 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane (CID 102541855) is 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane.
What is the SMILES notation for 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane?
The canonical SMILES for 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane is CCCN1CCCC1c1cccnc1N1CCCCCC1.
What is the InChIKey of 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane?
The InChIKey is HJIAKZWWKKXNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-2-12-20-15-8-10-17(20)16-9-7-11-19-18(16)21-13-5-3-4-6-14-21/h7,9,11,17H,2-6,8,10,12-15H2,1H3.
What are the key properties of 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane?
1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane has a molecular weight of 287.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-propylpyrrolidin-2-yl)-2-pyridinyl]azepane is sourced from PubChem (CID 102541855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).