13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C27H27ClN2 — CID 155527187

IUPAC13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1cccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C27H27ClN2/c1-19-4-2-5-20(16-19)18-30-14-11-21(12-15-30)26-25-10-9-24(28)17-23(25)8-7-22-6-3-13-29-27(22)26/h2-6,9-10,13,16-17H,7-8,11-12,14-15,18H2,1H3
InChIKeyDSPBTRPYPHWECP-UHFFFAOYSA-N
MW414.98 g/mol
LogP6.24
Rot. Bonds2

About 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 155527187) has the molecular formula C27H27ClN2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID155527187
Molecular FormulaC27H27ClN2
Molecular Weight414.98 g/mol
Exact Mass414.19
IUPAC Name13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1cccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C27H27ClN2/c1-19-4-2-5-20(16-19)18-30-14-11-21(12-15-30)26-25-10-9-24(28)17-23(25)8-7-22-6-3-13-29-27(22)26/h2-6,9-10,13,16-17H,7-8,11-12,14-15,18H2,1H3
InChIKeyDSPBTRPYPHWECP-UHFFFAOYSA-N
XLogP6.24
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 155527187) is 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Cc1cccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.
What is the InChIKey of 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is DSPBTRPYPHWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2/c1-19-4-2-5-20(16-19)18-30-14-11-21(12-15-30)26-25-10-9-24(28)17-23(25)8-7-22-6-3-13-29-27(22)26/h2-6,9-10,13,16-17H,7-8,11-12,14-15,18H2,1H3.
What are the key properties of 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 414.98 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-[(3-methylphenyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 155527187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).