2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide

C28H26N6O3 — CID 3178171

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide
SMILESO=C(NC1CCCC1)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1
InChIInChI=1S/C28H26N6O3/c35-26(18-33-24-13-6-5-12-23(24)31-32-33)34(21-16-19-8-1-4-11-22(19)29-17-21)27(25-14-7-15-37-25)28(36)30-20-9-2-3-10-20/h1,4-8,11-17,20,27H,2-3,9-10,18H2,(H,30,36)
InChIKeyGKMVXPGLMSHXHP-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.41
Rot. Bonds7

About 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide (PubChem CID 3178171) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide
PubChem CID3178171
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide
SMILESO=C(NC1CCCC1)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1
InChIInChI=1S/C28H26N6O3/c35-26(18-33-24-13-6-5-12-23(24)31-32-33)34(21-16-19-8-1-4-11-22(19)29-17-21)27(25-14-7-15-37-25)28(36)30-20-9-2-3-10-20/h1,4-8,11-17,20,27H,2-3,9-10,18H2,(H,30,36)
InChIKeyGKMVXPGLMSHXHP-UHFFFAOYSA-N
XLogP4.41
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 3178137
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclopentyl-2-(furan-2-yl)acetamide
CID 1152459
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 1152963
2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178316
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
CID 40614957
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 98090301
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 1152524
(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 92852601
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152283
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 23762238
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 3178177
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 23941591

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide (CID 3178171) is 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide is O=C(NC1CCCC1)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide?
The InChIKey is GKMVXPGLMSHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c35-26(18-33-24-13-6-5-12-23(24)31-32-33)34(21-16-19-8-1-4-11-22(19)29-17-21)27(25-14-7-15-37-25)28(36)30-20-9-2-3-10-20/h1,4-8,11-17,20,27H,2-3,9-10,18H2,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide has a molecular weight of 494.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 3178171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).