1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H28N6O — CID 67442131

IUPAC1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2CCCC2C#N)CCC(Cn2cncn2)C1(C)C
InChIInChI=1S/C18H28N6O/c1-17(2)14(11-23-13-20-12-22-23)6-7-18(17,3)21-10-16(25)24-8-4-5-15(24)9-19/h12-15,21H,4-8,10-11H2,1-3H3
InChIKeyKDNKVZSIMSSLIL-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.58
Rot. Bonds5

About 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 67442131) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID67442131
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2CCCC2C#N)CCC(Cn2cncn2)C1(C)C
InChIInChI=1S/C18H28N6O/c1-17(2)14(11-23-13-20-12-22-23)6-7-18(17,3)21-10-16(25)24-8-4-5-15(24)9-19/h12-15,21H,4-8,10-11H2,1-3H3
InChIKeyKDNKVZSIMSSLIL-UHFFFAOYSA-N
XLogP1.58
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 67442131) is 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC1(NCC(=O)N2CCCC2C#N)CCC(Cn2cncn2)C1(C)C.
What is the InChIKey of 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KDNKVZSIMSSLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-17(2)14(11-23-13-20-12-22-23)6-7-18(17,3)21-10-16(25)24-8-4-5-15(24)9-19/h12-15,21H,4-8,10-11H2,1-3H3.
What are the key properties of 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 344.46 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 67442131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).