3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide

C23H33N5O5 — CID 121115933

IUPAC3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
SMILESCOCCn1nc(C2CCCN(C(=O)NCc3ccc(OC)c(OC)c3)C2)n(C2CC2)c1=O
InChIInChI=1S/C23H33N5O5/c1-31-12-11-27-23(30)28(18-7-8-18)21(25-27)17-5-4-10-26(15-17)22(29)24-14-16-6-9-19(32-2)20(13-16)33-3/h6,9,13,17-18H,4-5,7-8,10-12,14-15H2,1-3H3,(H,24,29)
InChIKeyWMBUEGXMKAQDRQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.13
Rot. Bonds9

About 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide

3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide (PubChem CID 121115933) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
PubChem CID121115933
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Name3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
SMILESCOCCn1nc(C2CCCN(C(=O)NCc3ccc(OC)c(OC)c3)C2)n(C2CC2)c1=O
InChIInChI=1S/C23H33N5O5/c1-31-12-11-27-23(30)28(18-7-8-18)21(25-27)17-5-4-10-26(15-17)22(29)24-14-16-6-9-19(32-2)20(13-16)33-3/h6,9,13,17-18H,4-5,7-8,10-12,14-15H2,1-3H3,(H,24,29)
InChIKeyWMBUEGXMKAQDRQ-UHFFFAOYSA-N
XLogP2.13
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide (CID 121115933) is 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide is COCCn1nc(C2CCCN(C(=O)NCc3ccc(OC)c(OC)c3)C2)n(C2CC2)c1=O.
What is the InChIKey of 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide?
The InChIKey is WMBUEGXMKAQDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-31-12-11-27-23(30)28(18-7-8-18)21(25-27)17-5-4-10-26(15-17)22(29)24-14-16-6-9-19(32-2)20(13-16)33-3/h6,9,13,17-18H,4-5,7-8,10-12,14-15H2,1-3H3,(H,24,29).
What are the key properties of 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide?
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 121115933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).