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

C22H29N5O — CID 126431888

IUPAC(3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(CN2CCCC2)nnc1[C@@H]1CCCN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C22H29N5O/c1-25-21(16-26-10-4-5-11-26)23-24-22(25)18-8-6-12-27(14-18)15-19-13-17-7-2-3-9-20(17)28-19/h2-3,7,9,13,18H,4-6,8,10-12,14-16H2,1H3/t18-/m1/s1
InChIKeyYBDFXAJCBWRXQI-GOSISDBHSA-N
MW379.51 g/mol
LogP3.54
Rot. Bonds5

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

(3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 126431888) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID126431888
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(CN2CCCC2)nnc1[C@@H]1CCCN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C22H29N5O/c1-25-21(16-26-10-4-5-11-26)23-24-22(25)18-8-6-12-27(14-18)15-19-13-17-7-2-3-9-20(17)28-19/h2-3,7,9,13,18H,4-6,8,10-12,14-16H2,1H3/t18-/m1/s1
InChIKeyYBDFXAJCBWRXQI-GOSISDBHSA-N
XLogP3.54
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-methyl-5-[[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole
CID 70749973
1-(furan-3-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 119061305
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688
6-[[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline
CID 119075050
6-[[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline
CID 126454219
(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95895747
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95867076
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
1-[[4-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 119063753
1-[(2,5-dimethylphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70752058
2-methyl-4-[[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 70731999

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 126431888) is (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(CN2CCCC2)nnc1[C@@H]1CCCN(Cc2cc3ccccc3o2)C1.
What is the InChIKey of (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is YBDFXAJCBWRXQI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N5O/c1-25-21(16-26-10-4-5-11-26)23-24-22(25)18-8-6-12-27(14-18)15-19-13-17-7-2-3-9-20(17)28-19/h2-3,7,9,13,18H,4-6,8,10-12,14-16H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
(3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 379.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-benzofuran-2-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126431888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).