(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine

C18H31N5O — CID 95889163

IUPAC(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCn1c(CN2CCCC2)nnc1[C@@H]1CCCN(C2CCOCC2)C1
InChIInChI=1S/C18H31N5O/c1-21-17(14-22-8-2-3-9-22)19-20-18(21)15-5-4-10-23(13-15)16-6-11-24-12-7-16/h15-16H,2-14H2,1H3/t15-/m1/s1
InChIKeyJUSLLFJBDPPIQJ-OAHLLOKOSA-N
MW333.48 g/mol
LogP1.77
Rot. Bonds4

About (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine

(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 95889163) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID95889163
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCn1c(CN2CCCC2)nnc1[C@@H]1CCCN(C2CCOCC2)C1
InChIInChI=1S/C18H31N5O/c1-21-17(14-22-8-2-3-9-22)19-20-18(21)15-5-4-10-23(13-15)16-6-11-24-12-7-16/h15-16H,2-14H2,1H3/t15-/m1/s1
InChIKeyJUSLLFJBDPPIQJ-OAHLLOKOSA-N
XLogP1.77
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine with MolForge

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Related Compounds

4-[[4-methyl-5-[(3S)-1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 95868982
4-[[5-[(3S)-1-cyclopentylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95885667
4-[[4-methyl-5-(1-piperidin-4-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl]morpholine;dihydrochloride
CID 154893250
4-[[5-[(3R)-1-ethylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95873162
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
4-[[5-[(3R)-1-(cyclopentylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95870224
4-[[5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 70787358
1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95889176
3-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanoic acid
CID 95871976
4-[[5-[(3R)-1-(2-ethylsulfanylethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95861997
3-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanamide
CID 95869192
4-[[4-methyl-5-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 70719999

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 95889163) is (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is Cn1c(CN2CCCC2)nnc1[C@@H]1CCCN(C2CCOCC2)C1.
What is the InChIKey of (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is JUSLLFJBDPPIQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H31N5O/c1-21-17(14-22-8-2-3-9-22)19-20-18(21)15-5-4-10-23(13-15)16-6-11-24-12-7-16/h15-16H,2-14H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 333.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 95889163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).