1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide

C22H31N3O2 — CID 90379734

IUPAC1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
SMILESCc1cc2c(=O)c(C(=O)NCCN3CCCC3)cn(C(C)(C)C)c2cc1C
InChIInChI=1S/C22H31N3O2/c1-15-12-17-19(13-16(15)2)25(22(3,4)5)14-18(20(17)26)21(27)23-8-11-24-9-6-7-10-24/h12-14H,6-11H2,1-5H3,(H,23,27)
InChIKeyWCFSDAYIHUIKTC-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.20
Rot. Bonds4

About 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide

1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide (PubChem CID 90379734) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
PubChem CID90379734
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
SMILESCc1cc2c(=O)c(C(=O)NCCN3CCCC3)cn(C(C)(C)C)c2cc1C
InChIInChI=1S/C22H31N3O2/c1-15-12-17-19(13-16(15)2)25(22(3,4)5)14-18(20(17)26)21(27)23-8-11-24-9-6-7-10-24/h12-14H,6-11H2,1-5H3,(H,23,27)
InChIKeyWCFSDAYIHUIKTC-UHFFFAOYSA-N
XLogP3.20
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,5-trimethyl-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 125144865
2,6-dimethyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 67965449
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
N-[2-(azepan-1-yl)ethyl]-2-bromo-5-methylbenzamide
CID 80979640
5-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-3-N-(2-pyrrolidin-1-ylethyl)pyridine-3,5-dicarboxamide
CID 26341265
1-ethyl-6-morpholin-4-ylsulfonyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 131841686
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylpyridine-3-carboxamide
CID 61241531
5-amino-N-[2-(azepan-1-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296218
2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
CID 21152769
2,6,8-trimethyl-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 46291561
1,2,3-trimethyl-N-(2-pyrrolidin-1-ylethyl)indole-5-carboxamide
CID 20940028
2-(2-oxopropyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 123586173

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide?
The IUPAC name of 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide (CID 90379734) is 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide?
The canonical SMILES for 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide is Cc1cc2c(=O)c(C(=O)NCCN3CCCC3)cn(C(C)(C)C)c2cc1C.
What is the InChIKey of 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide?
The InChIKey is WCFSDAYIHUIKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-15-12-17-19(13-16(15)2)25(22(3,4)5)14-18(20(17)26)21(27)23-8-11-24-9-6-7-10-24/h12-14H,6-11H2,1-5H3,(H,23,27).
What are the key properties of 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide?
1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6,7-dimethyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 90379734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).