8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene

C27H26ClN — CID 163563707

IUPAC8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
SMILESCC12CC3CC3(Cc3ccc(Cl)cc3)c3ccccc3C(C)(N1)c1ccccc12
InChIInChI=1S/C27H26ClN/c1-25-16-19-17-27(19,15-18-11-13-20(28)14-12-18)24-10-6-5-9-23(24)26(2,29-25)22-8-4-3-7-21(22)25/h3-14,19,29H,15-17H2,1-2H3
InChIKeyFTKQOHOZUZSTHT-UHFFFAOYSA-N
MW399.97 g/mol
LogP6.33
Rot. Bonds2

About 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene

8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene (PubChem CID 163563707) has the molecular formula C27H26ClN and a molecular weight of 399.97 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
PubChem CID163563707
Molecular FormulaC27H26ClN
Molecular Weight399.97 g/mol
Exact Mass399.18
IUPAC Name8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
SMILESCC12CC3CC3(Cc3ccc(Cl)cc3)c3ccccc3C(C)(N1)c1ccccc12
InChIInChI=1S/C27H26ClN/c1-25-16-19-17-27(19,15-18-11-13-20(28)14-12-18)24-10-6-5-9-23(24)26(2,29-25)22-8-4-3-7-21(22)25/h3-14,19,29H,15-17H2,1-2H3
InChIKeyFTKQOHOZUZSTHT-UHFFFAOYSA-N
XLogP6.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,8,12-trimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
CID 145418158
(1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
CID 155028515
1-chloro-4-[(1-methylcyclopropyl)methyl]benzene
CID 134855306
3-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)azetidine
CID 79460872
1-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84780048
1-[2-[(4-chlorophenyl)methyl]-2-phenylcyclopropyl]-N,N-dimethylmethanamine
CID 172863995
2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile
CID 163522656
2-[(4-chlorophenyl)methyl]-2,4,4-trimethyl-1,3-oxazolidine
CID 117228367
3-benzyl-3-[(4-chlorophenyl)methyl]azetidine
CID 79451717
N-[[2-[(4-chlorophenyl)methyl]-2-methylcyclopropyl]methyl]propan-2-amine
CID 114081541
N-[(4-chlorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-amine
CID 43147440
4,4-bis[(4-chlorophenyl)methyl]-1H-naphthalene
CID 10317549

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene?
The IUPAC name of 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene (CID 163563707) is 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene.
What is the SMILES notation for 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene?
The canonical SMILES for 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene is CC12CC3CC3(Cc3ccc(Cl)cc3)c3ccccc3C(C)(N1)c1ccccc12.
What is the InChIKey of 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene?
The InChIKey is FTKQOHOZUZSTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN/c1-25-16-19-17-27(19,15-18-11-13-20(28)14-12-18)24-10-6-5-9-23(24)26(2,29-25)22-8-4-3-7-21(22)25/h3-14,19,29H,15-17H2,1-2H3.
What are the key properties of 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene?
8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene has a molecular weight of 399.97 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene is sourced from PubChem (CID 163563707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).