(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide

C22H29N5O2 — CID 129402656

IUPAC(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(N2C[C@H](C(=O)NCc3nnc4n3CCCCC4)CC2=O)c(C)c1
InChIInChI=1S/C22H29N5O2/c1-14-9-15(2)21(16(3)10-14)27-13-17(11-20(27)28)22(29)23-12-19-25-24-18-7-5-4-6-8-26(18)19/h9-10,17H,4-8,11-13H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyYPEYPILMAYBMDP-QGZVFWFLSA-N
MW395.51 g/mol
LogP2.60
Rot. Bonds4

About (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide

(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide (PubChem CID 129402656) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
PubChem CID129402656
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(N2C[C@H](C(=O)NCc3nnc4n3CCCCC4)CC2=O)c(C)c1
InChIInChI=1S/C22H29N5O2/c1-14-9-15(2)21(16(3)10-14)27-13-17(11-20(27)28)22(29)23-12-19-25-24-18-7-5-4-6-8-26(18)19/h9-10,17H,4-8,11-13H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyYPEYPILMAYBMDP-QGZVFWFLSA-N
XLogP2.60
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-(2,3-dimethylphenyl)-5-oxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 129366317
(3R)-1-(2-ethylphenyl)-5-oxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 129366319
1-(2,4-difluorophenyl)-5-oxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 126767497
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24676669
1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide
CID 86884581
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
2-[(3R)-4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 98249612
1-(2-chloro-4,6-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187895
5-oxo-N-(2-phenylethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186747
N-(1-amino-4-methylpentan-2-yl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119585986
7-methoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 49195308

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide (CID 129402656) is (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide is Cc1cc(C)c(N2C[C@H](C(=O)NCc3nnc4n3CCCCC4)CC2=O)c(C)c1.
What is the InChIKey of (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is YPEYPILMAYBMDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-14-9-15(2)21(16(3)10-14)27-13-17(11-20(27)28)22(29)23-12-19-25-24-18-7-5-4-6-8-26(18)19/h9-10,17H,4-8,11-13H2,1-3H3,(H,23,29)/t17-/m1/s1.
What are the key properties of (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide?
(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 129402656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).