1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C22H27N3O2 — CID 142002294

IUPAC1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCN(C2c3ccccc3CCc3cccnc32)CC1
InChIInChI=1S/C22H27N3O2/c1-22(2,27)21(26)25-14-12-24(13-15-25)20-18-8-4-3-6-16(18)9-10-17-7-5-11-23-19(17)20/h3-8,11,20,27H,9-10,12-15H2,1-2H3
InChIKeyOECIVNHZWNSMNO-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.18
Rot. Bonds2

About 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 142002294) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID142002294
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCN(C2c3ccccc3CCc3cccnc32)CC1
InChIInChI=1S/C22H27N3O2/c1-22(2,27)21(26)25-14-12-24(13-15-25)20-18-8-4-3-6-16(18)9-10-17-7-5-11-23-19(17)20/h3-8,11,20,27H,9-10,12-15H2,1-2H3
InChIKeyOECIVNHZWNSMNO-UHFFFAOYSA-N
XLogP2.18
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one
CID 18715321
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
CID 10646414
1-[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-pyridin-3-ylpropan-1-one
CID 10575390
1-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10504414
1-[4-[4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10766655
N-[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]-2-sulfanylpropanamide
CID 10766334
1-[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-(1-methylpiperidin-4-yl)ethanone
CID 10366632
4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18715326
tert-butyl 4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 10697405
2-(1-acetylpiperidin-4-yl)-1-[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]ethanone
CID 10790910
tert-butyl 4-[1-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 71033303
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 10550770

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 142002294) is 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CCN(C2c3ccccc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is OECIVNHZWNSMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-22(2,27)21(26)25-14-12-24(13-15-25)20-18-8-4-3-6-16(18)9-10-17-7-5-11-23-19(17)20/h3-8,11,20,27H,9-10,12-15H2,1-2H3.
What are the key properties of 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 365.48 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 142002294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).