3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile

C20H25N5 — CID 97466999

IUPAC3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3ncc(CN4CCCC4)n3CC2)c1
InChIInChI=1S/C20H25N5/c21-13-17-4-3-5-18(12-17)15-24-9-6-20-22-14-19(25(20)11-10-24)16-23-7-1-2-8-23/h3-5,12,14H,1-2,6-11,15-16H2
InChIKeyXUQLTIIGBHWFRP-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.41
Rot. Bonds4

About 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile

3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile (PubChem CID 97466999) has the molecular formula C20H25N5 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile
PubChem CID97466999
Molecular FormulaC20H25N5
Molecular Weight335.45 g/mol
Exact Mass335.21
IUPAC Name3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3ncc(CN4CCCC4)n3CC2)c1
InChIInChI=1S/C20H25N5/c21-13-17-4-3-5-18(12-17)15-24-9-6-20-22-14-19(25(20)11-10-24)16-23-7-1-2-8-23/h3-5,12,14H,1-2,6-11,15-16H2
InChIKeyXUQLTIIGBHWFRP-UHFFFAOYSA-N
XLogP2.41
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile with MolForge

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Related Compounds

N-benzyl-7-[(3-cyanophenyl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
CID 134806201
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
7-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 131662682
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
N,N-dimethyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97390202
(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97144260
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467021
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile (CID 97466999) is 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCc3ncc(CN4CCCC4)n3CC2)c1.
What is the InChIKey of 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile?
The InChIKey is XUQLTIIGBHWFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5/c21-13-17-4-3-5-18(12-17)15-24-9-6-20-22-14-19(25(20)11-10-24)16-23-7-1-2-8-23/h3-5,12,14H,1-2,6-11,15-16H2.
What are the key properties of 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile?
3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile has a molecular weight of 335.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 97466999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).