5-(diethylamino)pentyl 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

C29H38ClN3O2 — CID 170271565

IUPAC5-(diethylamino)pentyl 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
SMILESCCN(CC)CCCCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H38ClN3O2/c1-3-32(4-2)17-6-5-7-20-35-29(34)33-18-14-22(15-19-33)27-26-13-12-25(30)21-24(26)11-10-23-9-8-16-31-28(23)27/h8-9,12-13,16,21H,3-7,10-11,14-15,17-20H2,1-2H3
InChIKeyLXEDWHJLFLGCAU-UHFFFAOYSA-N
MW496.10 g/mol
LogP6.38
Rot. Bonds8

About 5-(diethylamino)pentyl 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

5-(diethylamino)pentyl 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 170271565) has the molecular formula C29H38ClN3O2 and a molecular weight of 496.10 g/mol. Its IUPAC name is 5-(diethylamino)pentyl 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 Name5-(diethylamino)pentyl 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 CID170271565
Molecular FormulaC29H38ClN3O2
Molecular Weight496.10 g/mol
Exact Mass495.27
IUPAC Name5-(diethylamino)pentyl 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
SMILESCCN(CC)CCCCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H38ClN3O2/c1-3-32(4-2)17-6-5-7-20-35-29(34)33-18-14-22(15-19-33)27-26-13-12-25(30)21-24(26)11-10-23-9-8-16-31-28(23)27/h8-9,12-13,16,21H,3-7,10-11,14-15,17-20H2,1-2H3
InChIKeyLXEDWHJLFLGCAU-UHFFFAOYSA-N
XLogP6.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.10
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(diethylamino)pentyl 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 5-(diethylamino)pentyl 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 5-(diethylamino)pentyl 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 170271565) is 5-(diethylamino)pentyl 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 5-(diethylamino)pentyl 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 5-(diethylamino)pentyl 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 CCN(CC)CCCCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 5-(diethylamino)pentyl 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 LXEDWHJLFLGCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O2/c1-3-32(4-2)17-6-5-7-20-35-29(34)33-18-14-22(15-19-33)27-26-13-12-25(30)21-24(26)11-10-23-9-8-16-31-28(23)27/h8-9,12-13,16,21H,3-7,10-11,14-15,17-20H2,1-2H3.
What are the key properties of 5-(diethylamino)pentyl 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?
5-(diethylamino)pentyl 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 496.10 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)pentyl 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 170271565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).