2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone

C33H42Cl2N4O2 — CID 10371319

IUPAC2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Cl)cnc54)CC3)CC2)CC1
InChIInChI=1S/C33H42Cl2N4O2/c1-22(40)37-12-6-23(7-13-37)18-31(41)38-14-8-24(9-15-38)25-10-16-39(17-11-25)33-30-5-4-28(34)19-26(30)2-3-27-20-29(35)21-36-32(27)33/h4-5,19-21,23-25,33H,2-3,6-18H2,1H3
InChIKeyOBTXLJAMTCKNSU-UHFFFAOYSA-N
MW597.63 g/mol
LogP6.18
Rot. Bonds4

About 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 10371319) has the molecular formula C33H42Cl2N4O2 and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone
PubChem CID10371319
Molecular FormulaC33H42Cl2N4O2
Molecular Weight597.63 g/mol
Exact Mass596.27
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Cl)cnc54)CC3)CC2)CC1
InChIInChI=1S/C33H42Cl2N4O2/c1-22(40)37-12-6-23(7-13-37)18-31(41)38-14-8-24(9-15-38)25-10-16-39(17-11-25)33-30-5-4-28(34)19-26(30)2-3-27-20-29(35)21-36-32(27)33/h4-5,19-21,23-25,33H,2-3,6-18H2,1H3
InChIKeyOBTXLJAMTCKNSU-UHFFFAOYSA-N
XLogP6.18
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone (CID 10371319) is 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Cl)cnc54)CC3)CC2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is OBTXLJAMTCKNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N4O2/c1-22(40)37-12-6-23(7-13-37)18-31(41)38-14-8-24(9-15-38)25-10-16-39(17-11-25)33-30-5-4-28(34)19-26(30)2-3-27-20-29(35)21-36-32(27)33/h4-5,19-21,23-25,33H,2-3,6-18H2,1H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 597.63 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 10371319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).