3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C32H30N6OS — CID 3187584

IUPAC3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N(Cc3ccccc3)Cc3cccs3)cc12
InChIInChI=1S/C32H30N6OS/c1-22-15-16-23(2)29-27(22)18-28(32(39)33-29)30(31-34-35-36-38(31)20-25-12-7-4-8-13-25)37(21-26-14-9-17-40-26)19-24-10-5-3-6-11-24/h3-18,30H,19-21H2,1-2H3,(H,33,39)
InChIKeyMYVMSIPFSSAVEO-UHFFFAOYSA-N
MW546.70 g/mol
LogP6.03
Rot. Bonds9

About 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187584) has the molecular formula C32H30N6OS and a molecular weight of 546.70 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3187584
Molecular FormulaC32H30N6OS
Molecular Weight546.70 g/mol
Exact Mass546.22
IUPAC Name3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N(Cc3ccccc3)Cc3cccs3)cc12
InChIInChI=1S/C32H30N6OS/c1-22-15-16-23(2)29-27(22)18-28(32(39)33-29)30(31-34-35-36-38(31)20-25-12-7-4-8-13-25)37(21-26-14-9-17-40-26)19-24-10-5-3-6-11-24/h3-18,30H,19-21H2,1-2H3,(H,33,39)
InChIKeyMYVMSIPFSSAVEO-UHFFFAOYSA-N
XLogP6.03
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187548
3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187545
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187581
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 98100871
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40611292
3-[(R)-[benzyl(pyridin-3-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 28607727
3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3187259
3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 28503367
3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3187444
3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470742
3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1173603
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465196

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3187584) is 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N(Cc3ccccc3)Cc3cccs3)cc12.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is MYVMSIPFSSAVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6OS/c1-22-15-16-23(2)29-27(22)18-28(32(39)33-29)30(31-34-35-36-38(31)20-25-12-7-4-8-13-25)37(21-26-14-9-17-40-26)19-24-10-5-3-6-11-24/h3-18,30H,19-21H2,1-2H3,(H,33,39).
What are the key properties of 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 546.70 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)-[benzyl(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).