3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

C33H36N6O2 — CID 3182541

IUPAC3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N(CCc3ccccc3)Cc3ccccc3)cc2c1
InChIInChI=1S/C33H36N6O2/c1-2-24-15-16-30-27(20-24)21-29(33(40)34-30)31(32-35-36-37-39(32)23-28-14-9-19-41-28)38(22-26-12-7-4-8-13-26)18-17-25-10-5-3-6-11-25/h3-8,10-13,15-16,20-21,28,31H,2,9,14,17-19,22-23H2,1H3,(H,34,40)
InChIKeyDQZAICNDCQOMEQ-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.09
Rot. Bonds11

About 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3182541) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID3182541
Molecular FormulaC33H36N6O2
Molecular Weight548.69 g/mol
Exact Mass548.29
IUPAC Name3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N(CCc3ccccc3)Cc3ccccc3)cc2c1
InChIInChI=1S/C33H36N6O2/c1-2-24-15-16-30-27(20-24)21-29(33(40)34-30)31(32-35-36-37-39(32)23-28-14-9-19-41-28)38(22-26-12-7-4-8-13-26)18-17-25-10-5-3-6-11-25/h3-8,10-13,15-16,20-21,28,31H,2,9,14,17-19,22-23H2,1H3,(H,34,40)
InChIKeyDQZAICNDCQOMEQ-UHFFFAOYSA-N
XLogP5.09
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 6550980
6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3187075
3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 6551167
3-[[benzyl(ethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3176773
3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28606450
6-ethyl-3-[(S)-morpholin-4-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1148423
3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
3-[(R)-3,4-dihydro-2H-quinolin-1-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 23231994
6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
CID 51668108
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 124900277
3-[[benzyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51667813
6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3187081

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 3182541) is 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N(CCc3ccccc3)Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is DQZAICNDCQOMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-2-24-15-16-30-27(20-24)21-29(33(40)34-30)31(32-35-36-37-39(32)23-28-14-9-19-41-28)38(22-26-12-7-4-8-13-26)18-17-25-10-5-3-6-11-25/h3-8,10-13,15-16,20-21,28,31H,2,9,14,17-19,22-23H2,1H3,(H,34,40).
What are the key properties of 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 548.69 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(2-phenylethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3182541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).