2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

C22H37N3O2 — CID 163391977

IUPAC2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C22H37N3O2/c1-15(2)17-7-9-18(10-8-17)27-14-21-19(20-11-12-23-24-20)6-5-13-25(21)22(26)16(3)4/h11-12,15-19,21H,5-10,13-14H2,1-4H3,(H,23,24)/t17?,18?,19-,21+/m1/s1
InChIKeyGTEHRDWWHWFVAW-BRAJZSMUSA-N
MW375.56 g/mol
LogP4.37
Rot. Bonds6

About 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 163391977) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID163391977
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C22H37N3O2/c1-15(2)17-7-9-18(10-8-17)27-14-21-19(20-11-12-23-24-20)6-5-13-25(21)22(26)16(3)4/h11-12,15-19,21H,5-10,13-14H2,1-4H3,(H,23,24)/t17?,18?,19-,21+/m1/s1
InChIKeyGTEHRDWWHWFVAW-BRAJZSMUSA-N
XLogP4.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 163391977) is 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is GTEHRDWWHWFVAW-BRAJZSMUSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-15(2)17-7-9-18(10-8-17)27-14-21-19(20-11-12-23-24-20)6-5-13-25(21)22(26)16(3)4/h11-12,15-19,21H,5-10,13-14H2,1-4H3,(H,23,24)/t17?,18?,19-,21+/m1/s1.
What are the key properties of 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 375.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 163391977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).