(4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C27H25ClN2O2 — CID 20692639

IUPAC(4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIInChI=1S/C27H25ClN2O2/c1-18-4-9-23(10-5-18)32-27(31)30-15-12-19(13-16-30)25-24-11-8-22(28)17-21(24)7-6-20-3-2-14-29-26(20)25/h2-5,8-11,14,17H,6-7,12-13,15-16H2,1H3
InChIKeyHCANBDGFCVDRFK-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.24
Rot. Bonds1

About (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

(4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 20692639) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID20692639
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name(4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIInChI=1S/C27H25ClN2O2/c1-18-4-9-23(10-5-18)32-27(31)30-15-12-19(13-16-30)25-24-11-8-22(28)17-21(24)7-6-20-3-2-14-29-26(20)25/h2-5,8-11,14,17H,6-7,12-13,15-16H2,1H3
InChIKeyHCANBDGFCVDRFK-UHFFFAOYSA-N
XLogP6.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 20692639) is (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is Cc1ccc(OC(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.
What is the InChIKey of (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is HCANBDGFCVDRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-18-4-9-23(10-5-18)32-27(31)30-15-12-19(13-16-30)25-24-11-8-22(28)17-21(24)7-6-20-3-2-14-29-26(20)25/h2-5,8-11,14,17H,6-7,12-13,15-16H2,1H3.
What are the key properties of (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
(4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 20692639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).