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

C27H27ClN2 — CID 46893506

IUPAC13-chloro-2-[1-[(1S)-1-phenylethyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESC[C@@H](c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H27ClN2/c1-19(20-6-3-2-4-7-20)30-16-13-21(14-17-30)26-25-12-11-24(28)18-23(25)10-9-22-8-5-15-29-27(22)26/h2-8,11-12,15,18-19H,9-10,13-14,16-17H2,1H3/t19-/m0/s1
InChIKeyVOWLEUTUOQTSJA-IBGZPJMESA-N
MW414.98 g/mol
LogP6.49
Rot. Bonds2

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

13-chloro-2-[1-[(1S)-1-phenylethyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 46893506) has the molecular formula C27H27ClN2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 13-chloro-2-[1-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID46893506
Molecular FormulaC27H27ClN2
Molecular Weight414.98 g/mol
Exact Mass414.19
IUPAC Name13-chloro-2-[1-[(1S)-1-phenylethyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESC[C@@H](c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H27ClN2/c1-19(20-6-3-2-4-7-20)30-16-13-21(14-17-30)26-25-12-11-24(28)18-23(25)10-9-22-8-5-15-29-27(22)26/h2-8,11-12,15,18-19H,9-10,13-14,16-17H2,1H3/t19-/m0/s1
InChIKeyVOWLEUTUOQTSJA-IBGZPJMESA-N
XLogP6.49
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 ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-chloro-2-[1-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 46893506) is 13-chloro-2-[1-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is C[C@@H](c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 13-chloro-2-[1-[(1S)-1-phenylethyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is VOWLEUTUOQTSJA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClN2/c1-19(20-6-3-2-4-7-20)30-16-13-21(14-17-30)26-25-12-11-24(28)18-23(25)10-9-22-8-5-15-29-27(22)26/h2-8,11-12,15,18-19H,9-10,13-14,16-17H2,1H3/t19-/m0/s1.
What are the key properties of 13-chloro-2-[1-[(1S)-1-phenylethyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-[(1S)-1-phenylethyl]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 6.49, 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-[(1S)-1-phenylethyl]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 46893506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).