3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

C32H36N6O — CID 3187627

IUPAC3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(C(c3nnnn3C(C)(C)C)N(CCc3ccccc3)Cc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C32H36N6O/c1-22-18-26-20-27(31(39)33-28(26)19-23(22)2)29(30-34-35-36-38(30)32(3,4)5)37(21-25-14-10-7-11-15-25)17-16-24-12-8-6-9-13-24/h6-15,18-20,29H,16-17,21H2,1-5H3,(H,33,39)
InChIKeyXLZASKSVZIVSAR-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.72
Rot. Bonds8

About 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3187627) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3187627
Molecular FormulaC32H36N6O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(C(c3nnnn3C(C)(C)C)N(CCc3ccccc3)Cc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C32H36N6O/c1-22-18-26-20-27(31(39)33-28(26)19-23(22)2)29(30-34-35-36-38(30)32(3,4)5)37(21-25-14-10-7-11-15-25)17-16-24-12-8-6-9-13-24/h6-15,18-20,29H,16-17,21H2,1-5H3,(H,33,39)
InChIKeyXLZASKSVZIVSAR-UHFFFAOYSA-N
XLogP5.72
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 40593730
3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28606450
3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182435
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1464982
3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149983
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3150378
3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28503251
3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 28606307
3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606867
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2,3-dimethoxyphenyl)methyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1455806
7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1074659
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3150040

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3187627) is 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(C(c3nnnn3C(C)(C)C)N(CCc3ccccc3)Cc3ccccc3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is XLZASKSVZIVSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O/c1-22-18-26-20-27(31(39)33-28(26)19-23(22)2)29(30-34-35-36-38(30)32(3,4)5)37(21-25-14-10-7-11-15-25)17-16-24-12-8-6-9-13-24/h6-15,18-20,29H,16-17,21H2,1-5H3,(H,33,39).
What are the key properties of 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 520.68 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).