3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one

C18H29N5O2 — CID 126445130

IUPAC3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCc1nc([C@H]2CCCN2C(=O)C2CCN(C(=O)CC(C)C)CC2)n[nH]1
InChIInChI=1S/C18H29N5O2/c1-12(2)11-16(24)22-9-6-14(7-10-22)18(25)23-8-4-5-15(23)17-19-13(3)20-21-17/h12,14-15H,4-11H2,1-3H3,(H,19,20,21)/t15-/m1/s1
InChIKeyFBATVVJKZUAOGP-OAHLLOKOSA-N
MW347.46 g/mol
LogP2.06
Rot. Bonds4

About 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one

3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 126445130) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID126445130
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCc1nc([C@H]2CCCN2C(=O)C2CCN(C(=O)CC(C)C)CC2)n[nH]1
InChIInChI=1S/C18H29N5O2/c1-12(2)11-16(24)22-9-6-14(7-10-22)18(25)23-8-4-5-15(23)17-19-13(3)20-21-17/h12,14-15H,4-11H2,1-3H3,(H,19,20,21)/t15-/m1/s1
InChIKeyFBATVVJKZUAOGP-OAHLLOKOSA-N
XLogP2.06
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one (CID 126445130) is 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one is Cc1nc([C@H]2CCCN2C(=O)C2CCN(C(=O)CC(C)C)CC2)n[nH]1.
What is the InChIKey of 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is FBATVVJKZUAOGP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-12(2)11-16(24)22-9-6-14(7-10-22)18(25)23-8-4-5-15(23)17-19-13(3)20-21-17/h12,14-15H,4-11H2,1-3H3,(H,19,20,21)/t15-/m1/s1.
What are the key properties of 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one?
3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 347.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 126445130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).