2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C22H31N5O3 — CID 78858866

IUPAC2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1noc2nc(C(C)C)cc(C(=O)N3CCCN(CC(=O)N4CCCC4)CC3)c12
InChIInChI=1S/C22H31N5O3/c1-15(2)18-13-17(20-16(3)24-30-21(20)23-18)22(29)27-10-6-7-25(11-12-27)14-19(28)26-8-4-5-9-26/h13,15H,4-12,14H2,1-3H3
InChIKeyJWLIUTLGSJSXAJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.42
Rot. Bonds4

About 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78858866) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78858866
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1noc2nc(C(C)C)cc(C(=O)N3CCCN(CC(=O)N4CCCC4)CC3)c12
InChIInChI=1S/C22H31N5O3/c1-15(2)18-13-17(20-16(3)24-30-21(20)23-18)22(29)27-10-6-7-25(11-12-27)14-19(28)26-8-4-5-9-26/h13,15H,4-12,14H2,1-3H3
InChIKeyJWLIUTLGSJSXAJ-UHFFFAOYSA-N
XLogP2.42
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 46976481
3-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 78899618
[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 75395427
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 45495158
[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 112808087
N-methyl-1-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 78864229
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone;hydrochloride
CID 119645422
N-(cyclopropylmethyl)-1-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidine-3-carboxamide
CID 78882106
3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 9391694
[2-(aminomethyl)piperidin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone;hydrochloride
CID 75513695
[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]-(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 126785494
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 53369293

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 78858866) is 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is Cc1noc2nc(C(C)C)cc(C(=O)N3CCCN(CC(=O)N4CCCC4)CC3)c12.
What is the InChIKey of 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JWLIUTLGSJSXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(2)18-13-17(20-16(3)24-30-21(20)23-18)22(29)27-10-6-7-25(11-12-27)14-19(28)26-8-4-5-9-26/h13,15H,4-12,14H2,1-3H3.
What are the key properties of 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 413.52 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78858866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).