[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate

C22H30N4O3 — CID 98948659

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H30N4O3/c1-15-5-3-4-6-19(15)25-21(27)16(2)29-22(28)18-9-11-26(12-10-18)20-8-7-17(13-23)14-24-20/h7-8,14-16,18-19H,3-6,9-12H2,1-2H3,(H,25,27)/t15-,16-,19+/m0/s1
InChIKeyXEZIRNCNENAMGE-TXPKVOOTSA-N
MW398.51 g/mol
LogP2.80
Rot. Bonds5

About [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 98948659) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
PubChem CID98948659
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H30N4O3/c1-15-5-3-4-6-19(15)25-21(27)16(2)29-22(28)18-9-11-26(12-10-18)20-8-7-17(13-23)14-24-20/h7-8,14-16,18-19H,3-6,9-12H2,1-2H3,(H,25,27)/t15-,16-,19+/m0/s1
InChIKeyXEZIRNCNENAMGE-TXPKVOOTSA-N
XLogP2.80
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate (CID 98948659) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is XEZIRNCNENAMGE-TXPKVOOTSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-5-3-4-6-19(15)25-21(27)16(2)29-22(28)18-9-11-26(12-10-18)20-8-7-17(13-23)14-24-20/h7-8,14-16,18-19H,3-6,9-12H2,1-2H3,(H,25,27)/t15-,16-,19+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 98948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).