1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone

C25H24Cl2N4O — CID 10719054

IUPAC1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1
InChIInChI=1S/C25H24Cl2N4O/c26-19-4-6-20-18(15-19)3-5-21-22(27)7-9-29-24(21)25(20)31-12-10-30(11-13-31)23(32)14-17-2-1-8-28-16-17/h1-2,4,6-9,15-16,25H,3,5,10-14H2
InChIKeyRYESZZWSLBGXMJ-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.36
Rot. Bonds3

About 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone

1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 10719054) has the molecular formula C25H24Cl2N4O and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone
PubChem CID10719054
Molecular FormulaC25H24Cl2N4O
Molecular Weight467.40 g/mol
Exact Mass466.13
IUPAC Name1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1
InChIInChI=1S/C25H24Cl2N4O/c26-19-4-6-20-18(15-19)3-5-21-22(27)7-9-29-24(21)25(20)31-12-10-30(11-13-31)23(32)14-17-2-1-8-28-16-17/h1-2,4,6-9,15-16,25H,3,5,10-14H2
InChIKeyRYESZZWSLBGXMJ-UHFFFAOYSA-N
XLogP4.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone (CID 10719054) is 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1.
What is the InChIKey of 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is RYESZZWSLBGXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O/c26-19-4-6-20-18(15-19)3-5-21-22(27)7-9-29-24(21)25(20)31-12-10-30(11-13-31)23(32)14-17-2-1-8-28-16-17/h1-2,4,6-9,15-16,25H,3,5,10-14H2.
What are the key properties of 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone?
1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 467.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 10719054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).