1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane

C22H27N3 — CID 72714602

IUPAC1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane
SMILESCN1CCCN(CCC2=CCc3c2cccc3-c2ccncc2)CC1
InChIInChI=1S/C22H27N3/c1-24-13-3-14-25(17-16-24)15-10-18-6-7-22-20(18)4-2-5-21(22)19-8-11-23-12-9-19/h2,4-6,8-9,11-12H,3,7,10,13-17H2,1H3
InChIKeyLKPPRUIGLGUALE-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.72
Rot. Bonds4

About 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane

1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane (PubChem CID 72714602) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane
PubChem CID72714602
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane
SMILESCN1CCCN(CCC2=CCc3c2cccc3-c2ccncc2)CC1
InChIInChI=1S/C22H27N3/c1-24-13-3-14-25(17-16-24)15-10-18-6-7-22-20(18)4-2-5-21(22)19-8-11-23-12-9-19/h2,4-6,8-9,11-12H,3,7,10,13-17H2,1H3
InChIKeyLKPPRUIGLGUALE-UHFFFAOYSA-N
XLogP3.72
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane (CID 72714602) is 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane is CN1CCCN(CCC2=CCc3c2cccc3-c2ccncc2)CC1.
What is the InChIKey of 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane?
The InChIKey is LKPPRUIGLGUALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-24-13-3-14-25(17-16-24)15-10-18-6-7-22-20(18)4-2-5-21(22)19-8-11-23-12-9-19/h2,4-6,8-9,11-12H,3,7,10,13-17H2,1H3.
What are the key properties of 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane?
1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane has a molecular weight of 333.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 72714602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).