ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate

C26H36N6O3 — CID 3203496

IUPACethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
SMILESCCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C26H36N6O3/c1-4-9-23(25-28-29-30-32(25)17-24(33)35-5-2)31(21-10-7-6-8-11-21)16-20-15-19-13-12-18(3)14-22(19)27-26(20)34/h12-15,21,23H,4-11,16-17H2,1-3H3,(H,27,34)
InChIKeyKSNFBSWIWUFIDQ-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.06
Rot. Bonds10

About ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate

ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate (PubChem CID 3203496) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
PubChem CID3203496
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Nameethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
SMILESCCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C26H36N6O3/c1-4-9-23(25-28-29-30-32(25)17-24(33)35-5-2)31(21-10-7-6-8-11-21)16-20-15-19-13-12-18(3)14-22(19)27-26(20)34/h12-15,21,23H,4-11,16-17H2,1-3H3,(H,27,34)
InChIKeyKSNFBSWIWUFIDQ-UHFFFAOYSA-N
XLogP4.06
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-[1-[cyclopentyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3199766
3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203476
ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 1464875
3-[[cyclopentyl-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 7382687
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204150
3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199272
3-[[cyclohexyl-[1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199263
3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 51668192
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204148
3-[[cyclopentyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199282
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204139
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate (CID 3203496) is ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate is CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1.
What is the InChIKey of ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate?
The InChIKey is KSNFBSWIWUFIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-4-9-23(25-28-29-30-32(25)17-24(33)35-5-2)31(21-10-7-6-8-11-21)16-20-15-19-13-12-18(3)14-22(19)27-26(20)34/h12-15,21,23H,4-11,16-17H2,1-3H3,(H,27,34).
What are the key properties of ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate has a molecular weight of 480.61 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 3203496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).