N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide

C22H29N5O4 — CID 22185105

IUPACN-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(C(=O)NC(C)(C)C)CC2)nc2ccccc12
InChIInChI=1S/C22H29N5O4/c1-22(2,3)25-21(30)27-11-9-26(10-12-27)19(28)14-23-20(29)17-13-18(31-4)15-7-5-6-8-16(15)24-17/h5-8,13H,9-12,14H2,1-4H3,(H,23,29)(H,25,30)
InChIKeyQTYSIBNFUZCPPY-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.63
Rot. Bonds4

About N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide

N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide (PubChem CID 22185105) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
PubChem CID22185105
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC NameN-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(C(=O)NC(C)(C)C)CC2)nc2ccccc12
InChIInChI=1S/C22H29N5O4/c1-22(2,3)25-21(30)27-11-9-26(10-12-27)19(28)14-23-20(29)17-13-18(31-4)15-7-5-6-8-16(15)24-17/h5-8,13H,9-12,14H2,1-4H3,(H,23,29)(H,25,30)
InChIKeyQTYSIBNFUZCPPY-UHFFFAOYSA-N
XLogP1.63
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(4-methoxyquinoline-2-carbonyl)amino]acetyl]piperazin-1-yl]acetic acid
CID 22184988
4-methoxy-N-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]quinoline-2-carboxamide
CID 22184825
4-methoxy-N-[2-oxo-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]quinoline-2-carboxamide
CID 22184970
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
CID 22184984
2-[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxy-2-methylpropanoic acid
CID 22185107
4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813314
3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid
CID 10414325
butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68601926
4-methoxy-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]quinoline-2-carboxamide
CID 1263453
2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid
CID 174605178
3,4,5-trimethoxy-N-[2-oxo-2-(4-quinoxalin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 108763927
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide?
The IUPAC name of N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide (CID 22185105) is N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide?
The canonical SMILES for N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide is COc1cc(C(=O)NCC(=O)N2CCN(C(=O)NC(C)(C)C)CC2)nc2ccccc12.
What is the InChIKey of N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide?
The InChIKey is QTYSIBNFUZCPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2,3)25-21(30)27-11-9-26(10-12-27)19(28)14-23-20(29)17-13-18(31-4)15-7-5-6-8-16(15)24-17/h5-8,13H,9-12,14H2,1-4H3,(H,23,29)(H,25,30).
What are the key properties of N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide?
N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 22185105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).