4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide

C29H38ClN5O2 — CID 10744607

IUPAC4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C29H38ClN5O2/c1-2-11-32-29(37)35-13-9-21(10-14-35)19-26(36)33-15-17-34(18-16-33)28-25-8-7-24(30)20-23(25)6-5-22-4-3-12-31-27(22)28/h3-4,7-8,12,20-21,28H,2,5-6,9-11,13-19H2,1H3,(H,32,37)
InChIKeyOKOVKCWYONLBLP-UHFFFAOYSA-N
MW524.11 g/mol
LogP4.29
Rot. Bonds5

About 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide

4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide (PubChem CID 10744607) has the molecular formula C29H38ClN5O2 and a molecular weight of 524.11 g/mol. Its IUPAC name is 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide
PubChem CID10744607
Molecular FormulaC29H38ClN5O2
Molecular Weight524.11 g/mol
Exact Mass523.27
IUPAC Name4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C29H38ClN5O2/c1-2-11-32-29(37)35-13-9-21(10-14-35)19-26(36)33-15-17-34(18-16-33)28-25-8-7-24(30)20-23(25)6-5-22-4-3-12-31-27(22)28/h3-4,7-8,12,20-21,28H,2,5-6,9-11,13-19H2,1H3,(H,32,37)
InChIKeyOKOVKCWYONLBLP-UHFFFAOYSA-N
XLogP4.29
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.11
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide?
The IUPAC name of 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide (CID 10744607) is 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide?
The canonical SMILES for 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide is CCCNC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1.
What is the InChIKey of 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide?
The InChIKey is OKOVKCWYONLBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O2/c1-2-11-32-29(37)35-13-9-21(10-14-35)19-26(36)33-15-17-34(18-16-33)28-25-8-7-24(30)20-23(25)6-5-22-4-3-12-31-27(22)28/h3-4,7-8,12,20-21,28H,2,5-6,9-11,13-19H2,1H3,(H,32,37).
What are the key properties of 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide?
4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide has a molecular weight of 524.11 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide is sourced from PubChem (CID 10744607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).