16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride

C21H23ClN4O — CID 160574643

IUPAC16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
SMILESCOCC1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)C1.Cl
InChIInChI=1S/C21H22N4O.ClH/c1-26-13-14-9-10-24(12-14)21-16-6-4-5-15(16)17(11-22)20-23-18-7-2-3-8-19(18)25(20)21;/h2-3,7-8,14H,4-6,9-10,12-13H2,1H3;1H
InChIKeyQCSHQBQJJUVYDU-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.74
Rot. Bonds3

About 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride

16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride (PubChem CID 160574643) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride.

Molecular Properties

Compound Name16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
PubChem CID160574643
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
SMILESCOCC1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)C1.Cl
InChIInChI=1S/C21H22N4O.ClH/c1-26-13-14-9-10-24(12-14)21-16-6-4-5-15(16)17(11-22)20-23-18-7-2-3-8-19(18)25(20)21;/h2-3,7-8,14H,4-6,9-10,12-13H2,1H3;1H
InChIKeyQCSHQBQJJUVYDU-UHFFFAOYSA-N
XLogP3.74
TPSA53.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride with MolForge

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Related Compounds

2-[1-(10-cyano-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaen-16-yl)pyrrolidin-3-yl]oxyacetamide
CID 71275145
16-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 743363
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 662001
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
CID 161422594
16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987
16-(4-pyridin-4-ylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274929
10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
CID 71274897
1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133331927
16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1042673
16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 4747564
12-methoxy-16-piperazin-1-yl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274898

Frequently Asked Questions

What is the IUPAC name of 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride?
The IUPAC name of 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride (CID 160574643) is 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride.
What is the SMILES notation for 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride?
The canonical SMILES for 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride is COCC1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)C1.Cl.
What is the InChIKey of 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride?
The InChIKey is QCSHQBQJJUVYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.ClH/c1-26-13-14-9-10-24(12-14)21-16-6-4-5-15(16)17(11-22)20-23-18-7-2-3-8-19(18)25(20)21;/h2-3,7-8,14H,4-6,9-10,12-13H2,1H3;1H.
What are the key properties of 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride?
16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride has a molecular weight of 382.90 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride is sourced from PubChem (CID 160574643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).