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

C18H31N5O — CID 49121505

IUPAC2-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)CC1CCCN1C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H31N5O/c1-18(2,3)12-14-8-7-11-22(14)17(24)19-13-16-21-20-15-9-5-4-6-10-23(15)16/h14H,4-13H2,1-3H3,(H,19,24)
InChIKeyYPUSBLKLNGUNOC-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.11
Rot. Bonds3

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

2-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 49121505) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID49121505
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name2-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)CC1CCCN1C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H31N5O/c1-18(2,3)12-14-8-7-11-22(14)17(24)19-13-16-21-20-15-9-5-4-6-10-23(15)16/h14H,4-13H2,1-3H3,(H,19,24)
InChIKeyYPUSBLKLNGUNOC-UHFFFAOYSA-N
XLogP3.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide (CID 49121505) is 2-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide is CC(C)(C)CC1CCCN1C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is YPUSBLKLNGUNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-18(2,3)12-14-8-7-11-22(14)17(24)19-13-16-21-20-15-9-5-4-6-10-23(15)16/h14H,4-13H2,1-3H3,(H,19,24).
What are the key properties of 2-(2,2-dimethylpropyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboxamide?
2-(2,2-dimethylpropyl)-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 333.48 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-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 49121505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).