N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide

C22H30N6O3 — CID 131680884

IUPACN-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
SMILESCc1noc(C)c1C(=O)N1CCC2(CCc3nnc(C(=O)NC4CCCC4)n3CC2)C1
InChIInChI=1S/C22H30N6O3/c1-14-18(15(2)31-26-14)21(30)27-11-9-22(13-27)8-7-17-24-25-19(28(17)12-10-22)20(29)23-16-5-3-4-6-16/h16H,3-13H2,1-2H3,(H,23,29)
InChIKeyLMYUGRUGEULWMB-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.42
Rot. Bonds3

About N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide

N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide (PubChem CID 131680884) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
PubChem CID131680884
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
SMILESCc1noc(C)c1C(=O)N1CCC2(CCc3nnc(C(=O)NC4CCCC4)n3CC2)C1
InChIInChI=1S/C22H30N6O3/c1-14-18(15(2)31-26-14)21(30)27-11-9-22(13-27)8-7-17-24-25-19(28(17)12-10-22)20(29)23-16-5-3-4-6-16/h16H,3-13H2,1-2H3,(H,23,29)
InChIKeyLMYUGRUGEULWMB-UHFFFAOYSA-N
XLogP2.42
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-1'-(5-methylfuran-2-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
CID 155870670
N-cyclopentyl-6-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 92621735
N-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446266
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 120817861
N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866108
N-cyclopentyl-1'-[(4-fluorophenyl)methyl]spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155834040
(3,5-dimethyl-1,2-oxazol-4-yl)-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 163314299
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233137
(5R)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 3235333
methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate
CID 3868868
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 3233335
N-(4-hydroxycyclohexyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 43389638

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
The IUPAC name of N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide (CID 131680884) is N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide.
What is the SMILES notation for N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
The canonical SMILES for N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide is Cc1noc(C)c1C(=O)N1CCC2(CCc3nnc(C(=O)NC4CCCC4)n3CC2)C1.
What is the InChIKey of N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
The InChIKey is LMYUGRUGEULWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-14-18(15(2)31-26-14)21(30)27-11-9-22(13-27)8-7-17-24-25-19(28(17)12-10-22)20(29)23-16-5-3-4-6-16/h16H,3-13H2,1-2H3,(H,23,29).
What are the key properties of N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide is sourced from PubChem (CID 131680884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).