4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride

C19H24ClN5O3 — CID 156823976

IUPAC4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
SMILESCOc1cc2ncc(C#N)c(N3CCCN(C(=O)CN)CC3)c2cc1OC.Cl
InChIInChI=1S/C19H23N5O3.ClH/c1-26-16-8-14-15(9-17(16)27-2)22-12-13(10-20)19(14)24-5-3-4-23(6-7-24)18(25)11-21;/h8-9,12H,3-7,11,21H2,1-2H3;1H
InChIKeyUISBRVISDQIGOO-UHFFFAOYSA-N
MW405.89 g/mol
LogP1.54
Rot. Bonds4

About 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride

4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride (PubChem CID 156823976) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
PubChem CID156823976
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
SMILESCOc1cc2ncc(C#N)c(N3CCCN(C(=O)CN)CC3)c2cc1OC.Cl
InChIInChI=1S/C19H23N5O3.ClH/c1-26-16-8-14-15(9-17(16)27-2)22-12-13(10-20)19(14)24-5-3-4-23(6-7-24)18(25)11-21;/h8-9,12H,3-7,11,21H2,1-2H3;1H
InChIKeyUISBRVISDQIGOO-UHFFFAOYSA-N
XLogP1.54
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 156823997
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 166071279
4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824023
4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
CID 22284852
tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
CID 159883569
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133316678
4-[3-cyano-6-methoxy-7-(2-piperidin-2-ylethoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 22284819
[anilino-[4-(3-cyano-6-methoxy-7-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;[anilino-[4-(3-cyano-7-methoxy-6-prop-2-enoxyquinolin-4-yl)piperazin-1-yl]methylidene]vanadium;bis(yttrium)
CID 159880698

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride (CID 156823976) is 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride is COc1cc2ncc(C#N)c(N3CCCN(C(=O)CN)CC3)c2cc1OC.Cl.
What is the InChIKey of 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride?
The InChIKey is UISBRVISDQIGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.ClH/c1-26-16-8-14-15(9-17(16)27-2)22-12-13(10-20)19(14)24-5-3-4-23(6-7-24)18(25)11-21;/h8-9,12H,3-7,11,21H2,1-2H3;1H.
What are the key properties of 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride?
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride has a molecular weight of 405.89 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 156823976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).