4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile

C28H29N5O4 — CID 156824023

IUPAC4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(N3CCCN(CCCN4C(=O)c5ccccc5C4=O)CC3)c2cc1OC
InChIInChI=1S/C28H29N5O4/c1-36-24-15-22-23(16-25(24)37-2)30-18-19(17-29)26(22)32-11-5-9-31(13-14-32)10-6-12-33-27(34)20-7-3-4-8-21(20)28(33)35/h3-4,7-8,15-16,18H,5-6,9-14H2,1-2H3
InChIKeyMZGRCWLLKZUCMM-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.32
Rot. Bonds7

About 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile

4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 156824023) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID156824023
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(N3CCCN(CCCN4C(=O)c5ccccc5C4=O)CC3)c2cc1OC
InChIInChI=1S/C28H29N5O4/c1-36-24-15-22-23(16-25(24)37-2)30-18-19(17-29)26(22)32-11-5-9-31(13-14-32)10-6-12-33-27(34)20-7-3-4-8-21(20)28(33)35/h3-4,7-8,15-16,18H,5-6,9-14H2,1-2H3
InChIKeyMZGRCWLLKZUCMM-UHFFFAOYSA-N
XLogP3.32
TPSA99.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
CID 22284852
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 133342726
7-[3-[4-[4-(5-chloro-1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 130300666
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
CID 158590155
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 166071279
4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride
CID 157336851

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile (CID 156824023) is 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(N3CCCN(CCCN4C(=O)c5ccccc5C4=O)CC3)c2cc1OC.
What is the InChIKey of 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is MZGRCWLLKZUCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-36-24-15-22-23(16-25(24)37-2)30-18-19(17-29)26(22)32-11-5-9-31(13-14-32)10-6-12-33-27(34)20-7-3-4-8-21(20)28(33)35/h3-4,7-8,15-16,18H,5-6,9-14H2,1-2H3.
What are the key properties of 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile?
4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 499.57 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 156824023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).