ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate

C23H32N6O4 — CID 3203393

IUPACethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(C(C)C)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C23H32N6O4/c1-6-33-19(31)13-29-22(25-26-27-29)21(14(2)3)28(9-10-30)12-17-11-18-15(4)7-8-16(5)20(18)24-23(17)32/h7-8,11,14,21,30H,6,9-10,12-13H2,1-5H3,(H,24,32)
InChIKeyRLQYUXOZMPIKIE-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.89
Rot. Bonds10

About ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate

ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate (PubChem CID 3203393) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate
PubChem CID3203393
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Nameethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(C(C)C)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C23H32N6O4/c1-6-33-19(31)13-29-22(25-26-27-29)21(14(2)3)28(9-10-30)12-17-11-18-15(4)7-8-16(5)20(18)24-23(17)32/h7-8,11,14,21,30H,6,9-10,12-13H2,1-5H3,(H,24,32)
InChIKeyRLQYUXOZMPIKIE-UHFFFAOYSA-N
XLogP1.89
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3200092
ethyl 2-[5-[(1R)-2-methyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
CID 1438145
ethyl 2-[5-[1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate
CID 3204311
ethyl 2-[5-[2-methyl-1-[2-(2-methylphenyl)ethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3204347
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436775
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1436863
3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3203691
3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1079800
ethyl 2-[5-[2-methyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
CID 3203030
ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]-2-methylpropyl]tetrazol-1-yl]acetate
CID 1438138
5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 124899518
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3203374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate (CID 3203393) is ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(C(C)C)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate?
The InChIKey is RLQYUXOZMPIKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-6-33-19(31)13-29-22(25-26-27-29)21(14(2)3)28(9-10-30)12-17-11-18-15(4)7-8-16(5)20(18)24-23(17)32/h7-8,11,14,21,30H,6,9-10,12-13H2,1-5H3,(H,24,32).
What are the key properties of ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate has a molecular weight of 456.55 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 3203393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).