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

C21H23ClN6O2 — CID 139547969

IUPAC4-[(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
SMILESCC1(C2CCN(C(=O)NCc3ncccn3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C21H23ClN6O2/c1-21(19(29)16-10-15(22)9-13-11-26-28(21)18(13)16)14-3-7-27(8-4-14)20(30)25-12-17-23-5-2-6-24-17/h2,5-6,9-11,14,19,29H,3-4,7-8,12H2,1H3,(H,25,30)/t19-,21?/m1/s1
InChIKeyKUNRSPQJRCDIKB-YMBRHYMPSA-N
MW426.91 g/mol
LogP2.86
Rot. Bonds3

About 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

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 (PubChem CID 139547969) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID139547969
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name4-[(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
SMILESCC1(C2CCN(C(=O)NCc3ncccn3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C21H23ClN6O2/c1-21(19(29)16-10-15(22)9-13-11-26-28(21)18(13)16)14-3-7-27(8-4-14)20(30)25-12-17-23-5-2-6-24-17/h2,5-6,9-11,14,19,29H,3-4,7-8,12H2,1H3,(H,25,30)/t19-,21?/m1/s1
InChIKeyKUNRSPQJRCDIKB-YMBRHYMPSA-N
XLogP2.86
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide
CID 134411442
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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
CID 134411449
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
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
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
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-8-fluoro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-5-yl]-N-methylpiperidine-1-carboxamide
CID 134411420
N-[(5-bromopyrimidin-2-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide
CID 138020287
(3S)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 126433362
N-[(1-cyclopropylcyclopropyl)methyl]-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidine-1-carboxamide
CID 128999875
3-hydroxy-N-[(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 111104361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C2CCN(C(=O)NCc3ncccn3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23.
What is the InChIKey of 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?
The InChIKey is KUNRSPQJRCDIKB-YMBRHYMPSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-21(19(29)16-10-15(22)9-13-11-26-28(21)18(13)16)14-3-7-27(8-4-14)20(30)25-12-17-23-5-2-6-24-17/h2,5-6,9-11,14,19,29H,3-4,7-8,12H2,1H3,(H,25,30)/t19-,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.91 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139547969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).