3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C29H30N6O2 — CID 1157929

IUPAC3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCN(Cc1ccccc1)[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1Cc1ccc(OC)cc1
InChIInChI=1S/C29H30N6O2/c1-4-34(18-21-8-6-5-7-9-21)27(25-17-23-13-10-20(2)16-26(23)30-29(25)36)28-31-32-33-35(28)19-22-11-14-24(37-3)15-12-22/h5-17,27H,4,18-19H2,1-3H3,(H,30,36)/t27-/m0/s1
InChIKeyHSNRXMAXFBKHDI-MHZLTWQESA-N
MW494.60 g/mol
LogP4.49
Rot. Bonds9

About 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1157929) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1157929
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCN(Cc1ccccc1)[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1Cc1ccc(OC)cc1
InChIInChI=1S/C29H30N6O2/c1-4-34(18-21-8-6-5-7-9-21)27(25-17-23-13-10-20(2)16-26(23)30-29(25)36)28-31-32-33-35(28)19-22-11-14-24(37-3)15-12-22/h5-17,27H,4,18-19H2,1-3H3,(H,30,36)/t27-/m0/s1
InChIKeyHSNRXMAXFBKHDI-MHZLTWQESA-N
XLogP4.49
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159839
3-[[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150078
3-[(R)-[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 28503260
3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160123
3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606867
3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3187215
7-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160897
7-[[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183591
3-[(S)-[benzyl(ethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1146837
3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464556
3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3187259
3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 6970620

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 1157929) is 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is CCN(Cc1ccccc1)[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1Cc1ccc(OC)cc1.
What is the InChIKey of 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is HSNRXMAXFBKHDI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30N6O2/c1-4-34(18-21-8-6-5-7-9-21)27(25-17-23-13-10-20(2)16-26(23)30-29(25)36)28-31-32-33-35(28)19-22-11-14-24(37-3)15-12-22/h5-17,27H,4,18-19H2,1-3H3,(H,30,36)/t27-/m0/s1.
What are the key properties of 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 494.60 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1157929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).