3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile

C17H18ClN3 — CID 59285359

IUPAC3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile
SMILESCN1C2CCC1c1c(n(CCC#N)c3ccc(Cl)cc13)C2
InChIInChI=1S/C17H18ClN3/c1-20-12-4-6-15(20)17-13-9-11(18)3-5-14(13)21(8-2-7-19)16(17)10-12/h3,5,9,12,15H,2,4,6,8,10H2,1H3
InChIKeyIKOZZSSGXPEPNR-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.90
Rot. Bonds2

About 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile

3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile (PubChem CID 59285359) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile
PubChem CID59285359
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile
SMILESCN1C2CCC1c1c(n(CCC#N)c3ccc(Cl)cc13)C2
InChIInChI=1S/C17H18ClN3/c1-20-12-4-6-15(20)17-13-9-11(18)3-5-14(13)21(8-2-7-19)16(17)10-12/h3,5,9,12,15H,2,4,6,8,10H2,1H3
InChIKeyIKOZZSSGXPEPNR-UHFFFAOYSA-N
XLogP3.90
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile?
The IUPAC name of 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile (CID 59285359) is 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile.
What is the SMILES notation for 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile?
The canonical SMILES for 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile is CN1C2CCC1c1c(n(CCC#N)c3ccc(Cl)cc13)C2.
What is the InChIKey of 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile?
The InChIKey is IKOZZSSGXPEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-20-12-4-6-15(20)17-13-9-11(18)3-5-14(13)21(8-2-7-19)16(17)10-12/h3,5,9,12,15H,2,4,6,8,10H2,1H3.
What are the key properties of 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile?
3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile has a molecular weight of 299.81 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile is sourced from PubChem (CID 59285359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).