2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile

C22H20ClN3 — CID 57126010

IUPAC2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
SMILESCN1CCN(C2=Cc3c(Cl)cccc3C(=CC#N)c3ccccc32)CC1
InChIInChI=1S/C22H20ClN3/c1-25-11-13-26(14-12-25)22-15-20-17(7-4-8-21(20)23)18(9-10-24)16-5-2-3-6-19(16)22/h2-9,15H,11-14H2,1H3
InChIKeyUQBOHSPASSWFJF-UHFFFAOYSA-N
MW361.88 g/mol
LogP4.35
Rot. Bonds1

About 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile

2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile (PubChem CID 57126010) has the molecular formula C22H20ClN3 and a molecular weight of 361.88 g/mol. Its IUPAC name is 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile.

Molecular Properties

Compound Name2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
PubChem CID57126010
Molecular FormulaC22H20ClN3
Molecular Weight361.88 g/mol
Exact Mass361.13
IUPAC Name2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
SMILESCN1CCN(C2=Cc3c(Cl)cccc3C(=CC#N)c3ccccc32)CC1
InChIInChI=1S/C22H20ClN3/c1-25-11-13-26(14-12-25)22-15-20-17(7-4-8-21(20)23)18(9-10-24)16-5-2-3-6-19(16)22/h2-9,15H,11-14H2,1H3
InChIKeyUQBOHSPASSWFJF-UHFFFAOYSA-N
XLogP4.35
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile with MolForge

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Related Compounds

2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
CID 54487791
1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3045477
4-(2,6-dichlorophenyl)-1-methylpiperidine-4-carbonitrile
CID 110431320
1-[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43280415
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine
CID 129290618
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
1-[4-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174765758
(2Z)-2-[9-(4-methyl-1,4-diazepan-1-yl)-5,12-dithia-8-azatricyclo[8.3.0.03,7]trideca-1(13),3,6,8,10-pentaen-2-ylidene]acetonitrile
CID 13101164
1-[2-chloro-6-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-methylmethanamine
CID 43281338
1-[3-[(2,6-dichlorophenyl)methyl]phenyl]-4-methylpiperazine
CID 174744693
3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile
CID 71138354
1-[3-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174707727

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile?
The IUPAC name of 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile (CID 57126010) is 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile.
What is the SMILES notation for 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile?
The canonical SMILES for 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile is CN1CCN(C2=Cc3c(Cl)cccc3C(=CC#N)c3ccccc32)CC1.
What is the InChIKey of 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile?
The InChIKey is UQBOHSPASSWFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3/c1-25-11-13-26(14-12-25)22-15-20-17(7-4-8-21(20)23)18(9-10-24)16-5-2-3-6-19(16)22/h2-9,15H,11-14H2,1H3.
What are the key properties of 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile?
2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile has a molecular weight of 361.88 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile is sourced from PubChem (CID 57126010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).