tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

C25H33N5O5 — CID 156823997

IUPACtert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCOc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C25H33N5O5/c1-25(2,3)35-24(32)27-8-7-22(31)29-9-6-10-30(12-11-29)23-17(15-26)16-28-19-14-21(34-5)20(33-4)13-18(19)23/h13-14,16H,6-12H2,1-5H3,(H,27,32)
InChIKeyJQSNWPYLKICXTH-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.08
Rot. Bonds6

About tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 156823997) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID156823997
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Nametert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCOc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C25H33N5O5/c1-25(2,3)35-24(32)27-8-7-22(31)29-9-6-10-30(12-11-29)23-17(15-26)16-28-19-14-21(34-5)20(33-4)13-18(19)23/h13-14,16H,6-12H2,1-5H3,(H,27,32)
InChIKeyJQSNWPYLKICXTH-UHFFFAOYSA-N
XLogP3.08
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate with MolForge

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Related Compounds

4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
CID 159883569
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 166071279
4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride
CID 160932066
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide
CID 161098439
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-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
CID 163399385
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 156823997) is tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is COc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)c2cc1OC.
What is the InChIKey of tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is JQSNWPYLKICXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-25(2,3)35-24(32)27-8-7-22(31)29-9-6-10-30(12-11-29)23-17(15-26)16-28-19-14-21(34-5)20(33-4)13-18(19)23/h13-14,16H,6-12H2,1-5H3,(H,27,32).
What are the key properties of tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 156823997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).