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-ethylpiperidine-1-carboxamide

C28H36ClN5O2 — CID 11799852

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-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C28H36ClN5O2/c1-2-30-28(36)34-12-9-20(10-13-34)18-25(35)32-14-16-33(17-15-32)27-24-8-7-23(29)19-22(24)6-5-21-4-3-11-31-26(21)27/h3-4,7-8,11,19-20,27H,2,5-6,9-10,12-18H2,1H3,(H,30,36)
InChIKeyHJTHHRRMQVGWEY-UHFFFAOYSA-N
MW510.08 g/mol
LogP3.90
Rot. Bonds4

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-ethylpiperidine-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-ethylpiperidine-1-carboxamide (PubChem CID 11799852) has the molecular formula C28H36ClN5O2 and a molecular weight of 510.08 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-ethylpiperidine-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-ethylpiperidine-1-carboxamide
PubChem CID11799852
Molecular FormulaC28H36ClN5O2
Molecular Weight510.08 g/mol
Exact Mass509.26
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-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C28H36ClN5O2/c1-2-30-28(36)34-12-9-20(10-13-34)18-25(35)32-14-16-33(17-15-32)27-24-8-7-23(29)19-22(24)6-5-21-4-3-11-31-26(21)27/h3-4,7-8,11,19-20,27H,2,5-6,9-10,12-18H2,1H3,(H,30,36)
InChIKeyHJTHHRRMQVGWEY-UHFFFAOYSA-N
XLogP3.90
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 53.90
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-ethylpiperidine-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-ethylpiperidine-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-ethylpiperidine-1-carboxamide (CID 11799852) 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-ethylpiperidine-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-ethylpiperidine-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-ethylpiperidine-1-carboxamide is CCNC(=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-ethylpiperidine-1-carboxamide?
The InChIKey is HJTHHRRMQVGWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O2/c1-2-30-28(36)34-12-9-20(10-13-34)18-25(35)32-14-16-33(17-15-32)27-24-8-7-23(29)19-22(24)6-5-21-4-3-11-31-26(21)27/h3-4,7-8,11,19-20,27H,2,5-6,9-10,12-18H2,1H3,(H,30,36).
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-ethylpiperidine-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-ethylpiperidine-1-carboxamide has a molecular weight of 510.08 g/mol, XLogP of 3.90, 4 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-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 11799852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).