8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene

C24H27ClN4 — CID 170176191

IUPAC8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(Cl)C2=C1CCN2)CNCC3
InChIInChI=1S/C24H27ClN4/c1-4-14-6-5-7-15-18-12-23(2,25)21-17(8-11-27-21)24(18,3)22-16-13-26-10-9-19(16)28-29(22)20(14)15/h5-7,12,26-27H,4,8-11,13H2,1-3H3
InChIKeyXUIPKBBOFIWRCM-UHFFFAOYSA-N
MW406.96 g/mol
LogP3.99
Rot. Bonds1

About 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene

8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene (PubChem CID 170176191) has the molecular formula C24H27ClN4 and a molecular weight of 406.96 g/mol. Its IUPAC name is 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene.

Molecular Properties

Compound Name8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene
PubChem CID170176191
Molecular FormulaC24H27ClN4
Molecular Weight406.96 g/mol
Exact Mass406.19
IUPAC Name8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(Cl)C2=C1CCN2)CNCC3
InChIInChI=1S/C24H27ClN4/c1-4-14-6-5-7-15-18-12-23(2,25)21-17(8-11-27-21)24(18,3)22-16-13-26-10-9-19(16)28-29(22)20(14)15/h5-7,12,26-27H,4,8-11,13H2,1-3H3
InChIKeyXUIPKBBOFIWRCM-UHFFFAOYSA-N
XLogP3.99
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene?
The IUPAC name of 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene (CID 170176191) is 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene.
What is the SMILES notation for 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene?
The canonical SMILES for 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene is CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(Cl)C2=C1CCN2)CNCC3.
What is the InChIKey of 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene?
The InChIKey is XUIPKBBOFIWRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4/c1-4-14-6-5-7-15-18-12-23(2,25)21-17(8-11-27-21)24(18,3)22-16-13-26-10-9-19(16)28-29(22)20(14)15/h5-7,12,26-27H,4,8-11,13H2,1-3H3.
What are the key properties of 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene?
8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene has a molecular weight of 406.96 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene is sourced from PubChem (CID 170176191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).