disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile

C19H22N3Na2O5P — CID 163399385

IUPACdisodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(N3CCCC(CP(=O)([O-])[O-])CC3)c2cc1OC.[Na+].[Na+]
InChIInChI=1S/C19H24N3O5P.2Na/c1-26-17-8-15-16(9-18(17)27-2)21-11-14(10-20)19(15)22-6-3-4-13(5-7-22)12-28(23,24)25;;/h8-9,11,13H,3-7,12H2,1-2H3,(H2,23,24,25);;/q;2*+1/p-2
InChIKeyJXYLFIMZQPYPIA-UHFFFAOYSA-L
MW449.36 g/mol
LogP-4.35
Rot. Bonds5

About disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile

disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile (PubChem CID 163399385) has the molecular formula C19H22N3Na2O5P and a molecular weight of 449.36 g/mol. Its IUPAC name is disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Namedisodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
PubChem CID163399385
Molecular FormulaC19H22N3Na2O5P
Molecular Weight449.36 g/mol
Exact Mass449.11
IUPAC Namedisodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(N3CCCC(CP(=O)([O-])[O-])CC3)c2cc1OC.[Na+].[Na+]
InChIInChI=1S/C19H24N3O5P.2Na/c1-26-17-8-15-16(9-18(17)27-2)21-11-14(10-20)19(15)22-6-3-4-13(5-7-22)12-28(23,24)25;;/h8-9,11,13H,3-7,12H2,1-2H3,(H2,23,24,25);;/q;2*+1/p-2
InChIKeyJXYLFIMZQPYPIA-UHFFFAOYSA-L
XLogP-4.35
TPSA121.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 5-4.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
2-[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl dihydrogen phosphite
CID 167505895
[1-(3-cyano-6,7-dimethoxyquinolin-4-yl)pyrrolidin-3-yl] formate
CID 143371135
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
CID 157469584
4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824023
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 167659633
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 166071279
tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 156823997
6-bromo-4-[(3S)-4-formyl-3-methylpiperidin-1-yl]-7-methoxyquinoline-3-carbonitrile
CID 166815037
4-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-6,8-dimethoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-6-methoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-7-methoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-8-methoxyquinoline-3-carbonitrile
CID 167543050
2-[1-(3,6,7-trimethoxyquinolin-4-yl)piperidin-4-yl]ethyl sulfamate
CID 175341820

Frequently Asked Questions

What is the IUPAC name of disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile?
The IUPAC name of disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile (CID 163399385) is disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile is COc1cc2ncc(C#N)c(N3CCCC(CP(=O)([O-])[O-])CC3)c2cc1OC.[Na+].[Na+].
What is the InChIKey of disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile?
The InChIKey is JXYLFIMZQPYPIA-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H24N3O5P.2Na/c1-26-17-8-15-16(9-18(17)27-2)21-11-14(10-20)19(15)22-6-3-4-13(5-7-22)12-28(23,24)25;;/h8-9,11,13H,3-7,12H2,1-2H3,(H2,23,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile?
disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile has a molecular weight of 449.36 g/mol, XLogP of -4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6,7-dimethoxy-4-[4-(phosphonatomethyl)azepan-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 163399385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).