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

C21H27ClN4O3 — CID 134411449

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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
SMILESCC1(C2CCN(C(=O)NC[C@@H]3CCCO3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C21H27ClN4O3/c1-21(19(27)17-10-15(22)9-13-11-24-26(21)18(13)17)14-4-6-25(7-5-14)20(28)23-12-16-3-2-8-29-16/h9-11,14,16,19,27H,2-8,12H2,1H3,(H,23,28)/t16-,19+,21?/m0/s1
InChIKeyBEOSGDSQCBUUOF-FZWXSHBKSA-N
MW418.93 g/mol
LogP3.05
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-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide (PubChem CID 134411449) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 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-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
PubChem CID134411449
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
SMILESCC1(C2CCN(C(=O)NC[C@@H]3CCCO3)CC2)[C@H](O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C21H27ClN4O3/c1-21(19(27)17-10-15(22)9-13-11-24-26(21)18(13)17)14-4-6-25(7-5-14)20(28)23-12-16-3-2-8-29-16/h9-11,14,16,19,27H,2-8,12H2,1H3,(H,23,28)/t16-,19+,21?/m0/s1
InChIKeyBEOSGDSQCBUUOF-FZWXSHBKSA-N
XLogP3.05
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide with MolForge

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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-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide (CID 134411449) 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-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide is CC1(C2CCN(C(=O)NC[C@@H]3CCCO3)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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide?
The InChIKey is BEOSGDSQCBUUOF-FZWXSHBKSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-21(19(27)17-10-15(22)9-13-11-24-26(21)18(13)17)14-4-6-25(7-5-14)20(28)23-12-16-3-2-8-29-16/h9-11,14,16,19,27H,2-8,12H2,1H3,(H,23,28)/t16-,19+,21?/m0/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-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 134411449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).