1-[4-[(2S)-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-pyridin-3-ylethanone

C25H25ClN4O — CID 10765213

IUPAC1-[4-[(2S)-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-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H25ClN4O/c26-21-7-8-22-20(16-21)6-5-19-4-2-10-28-24(19)25(22)30-13-11-29(12-14-30)23(31)15-18-3-1-9-27-17-18/h1-4,7-10,16-17,25H,5-6,11-15H2/t25-/m0/s1
InChIKeyGZUAAANARRVXPY-VWLOTQADSA-N
MW432.96 g/mol
LogP3.70
Rot. Bonds3

About 1-[4-[(2S)-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-pyridin-3-ylethanone

1-[4-[(2S)-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-pyridin-3-ylethanone (PubChem CID 10765213) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 1-[4-[(2S)-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-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[(2S)-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-pyridin-3-ylethanone
PubChem CID10765213
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name1-[4-[(2S)-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-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H25ClN4O/c26-21-7-8-22-20(16-21)6-5-19-4-2-10-28-24(19)25(22)30-13-11-29(12-14-30)23(31)15-18-3-1-9-27-17-18/h1-4,7-10,16-17,25H,5-6,11-15H2/t25-/m0/s1
InChIKeyGZUAAANARRVXPY-VWLOTQADSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-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-pyridin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-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-pyridin-3-ylethanone?
The IUPAC name of 1-[4-[(2S)-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-pyridin-3-ylethanone (CID 10765213) is 1-[4-[(2S)-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-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[(2S)-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-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[(2S)-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-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-[(2S)-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-pyridin-3-ylethanone?
The InChIKey is GZUAAANARRVXPY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25ClN4O/c26-21-7-8-22-20(16-21)6-5-19-4-2-10-28-24(19)25(22)30-13-11-29(12-14-30)23(31)15-18-3-1-9-27-17-18/h1-4,7-10,16-17,25H,5-6,11-15H2/t25-/m0/s1.
What are the key properties of 1-[4-[(2S)-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-pyridin-3-ylethanone?
1-[4-[(2S)-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-pyridin-3-ylethanone has a molecular weight of 432.96 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-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-pyridin-3-ylethanone is sourced from PubChem (CID 10765213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).