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

C20H33N5O — CID 48955988

IUPAC2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCCC1CC1CCCCC1
InChIInChI=1S/C20H33N5O/c26-20(21-15-19-23-22-18-11-5-2-6-12-25(18)19)24-13-7-10-17(24)14-16-8-3-1-4-9-16/h16-17H,1-15H2,(H,21,26)
InChIKeyQFONEOYLDYHFSI-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.65
Rot. Bonds4

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

2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 48955988) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID48955988
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCCC1CC1CCCCC1
InChIInChI=1S/C20H33N5O/c26-20(21-15-19-23-22-18-11-5-2-6-12-25(18)19)24-13-7-10-17(24)14-16-8-3-1-4-9-16/h16-17H,1-15H2,(H,21,26)
InChIKeyQFONEOYLDYHFSI-UHFFFAOYSA-N
XLogP3.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide (CID 48955988) is 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide is O=C(NCc1nnc2n1CCCCC2)N1CCCC1CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is QFONEOYLDYHFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c26-20(21-15-19-23-22-18-11-5-2-6-12-25(18)19)24-13-7-10-17(24)14-16-8-3-1-4-9-16/h16-17H,1-15H2,(H,21,26).
What are the key properties of 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide?
2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 359.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 48955988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).