1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone

C20H24ClN3O2 — CID 134411561

IUPAC1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone
SMILESCC1(C2CCN(C(=O)CC3CC3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C20H24ClN3O2/c1-20(14-4-6-23(7-5-14)17(25)8-12-2-3-12)19(26)16-10-15(21)9-13-11-22-24(20)18(13)16/h9-12,14,19,26H,2-8H2,1H3/t19-,20?/m1/s1
InChIKeyRDUYUESISWUMTR-FIWHBWSRSA-N
MW373.88 g/mol
LogP3.49
Rot. Bonds3

About 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone

1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone (PubChem CID 134411561) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone
PubChem CID134411561
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone
SMILESCC1(C2CCN(C(=O)CC3CC3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C20H24ClN3O2/c1-20(14-4-6-23(7-5-14)17(25)8-12-2-3-12)19(26)16-10-15(21)9-13-11-22-24(20)18(13)16/h9-12,14,19,26H,2-8H2,1H3/t19-,20?/m1/s1
InChIKeyRDUYUESISWUMTR-FIWHBWSRSA-N
XLogP3.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone with MolForge

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Related Compounds

4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 134411463
9-chloro-5-cyclobutyl-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-6-ol
CID 134411379
4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 134411444
4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(pyrimidin-2-ylmethyl)piperidine-1-carboxamide
CID 139547969
4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-(1-cyanocyclopropyl)piperidine-1-carboxamide
CID 134411416
4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
CID 134411449
2-[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 78887514
2-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172899893
2-cyclopropyl-1-[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethanone
CID 155800227
1-[4-(6,15-dibromo-13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-piperidin-4-ylethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
CID 157252526
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 51106955
5-chloro-6-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pyridine-3-carboxamide
CID 133293875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone (CID 134411561) is 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone is CC1(C2CCN(C(=O)CC3CC3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23.
What is the InChIKey of 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone?
The InChIKey is RDUYUESISWUMTR-FIWHBWSRSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-20(14-4-6-23(7-5-14)17(25)8-12-2-3-12)19(26)16-10-15(21)9-13-11-22-24(20)18(13)16/h9-12,14,19,26H,2-8H2,1H3/t19-,20?/m1/s1.
What are the key properties of 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone?
1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone has a molecular weight of 373.88 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R)-9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl]piperidin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 134411561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).