pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone

C17H27N5O — CID 118745380

IUPACpyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
SMILESO=C(N1CCCC1)N1Cc2nccn2CC(CN2CCCC2)C1
InChIInChI=1S/C17H27N5O/c23-17(20-8-3-4-9-20)22-13-15(11-19-6-1-2-7-19)12-21-10-5-18-16(21)14-22/h5,10,15H,1-4,6-9,11-14H2
InChIKeyDYPXAIXKDXKXBS-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.63
Rot. Bonds2

About pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone

pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone (PubChem CID 118745380) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
PubChem CID118745380
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Namepyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
SMILESO=C(N1CCCC1)N1Cc2nccn2CC(CN2CCCC2)C1
InChIInChI=1S/C17H27N5O/c23-17(20-8-3-4-9-20)22-13-15(11-19-6-1-2-7-19)12-21-10-5-18-16(21)14-22/h5,10,15H,1-4,6-9,11-14H2
InChIKeyDYPXAIXKDXKXBS-UHFFFAOYSA-N
XLogP1.63
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclopropyl-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118740929
N-[2-oxo-2-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethyl]acetamide
CID 118741152
N-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 118744932
Pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745379
N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 71868059
1-[[8-(Oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 131642346
6-(methoxymethyl)-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646208
8-(Oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131647484
6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131663724
1-[4-[4-Methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872007
1-[4-[1-[(1-Ethylimidazol-2-yl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872008
[4-[(1-Methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 72044084

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone (CID 118745380) is pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone is O=C(N1CCCC1)N1Cc2nccn2CC(CN2CCCC2)C1.
What is the InChIKey of pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The InChIKey is DYPXAIXKDXKXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c23-17(20-8-3-4-9-20)22-13-15(11-19-6-1-2-7-19)12-21-10-5-18-16(21)14-22/h5,10,15H,1-4,6-9,11-14H2.
What are the key properties of pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone has a molecular weight of 317.44 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 118745380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).