3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one

C29H30N6O2 — CID 1160123

IUPAC3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N(CC)Cc3ccccc3)cc2c1
InChIInChI=1S/C29H30N6O2/c1-3-34(19-21-11-7-5-8-12-21)27(28-31-32-33-35(28)20-22-13-9-6-10-14-22)25-18-23-17-24(37-4-2)15-16-26(23)30-29(25)36/h5-18,27H,3-4,19-20H2,1-2H3,(H,30,36)/t27-/m1/s1
InChIKeyUXGFOVSQOPWHBO-HHHXNRCGSA-N
MW494.60 g/mol
LogP4.57
Rot. Bonds10

About 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one

3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1160123) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID1160123
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N(CC)Cc3ccccc3)cc2c1
InChIInChI=1S/C29H30N6O2/c1-3-34(19-21-11-7-5-8-12-21)27(28-31-32-33-35(28)20-22-13-9-6-10-14-22)25-18-23-17-24(37-4-2)15-16-26(23)30-29(25)36/h5-18,27H,3-4,19-20H2,1-2H3,(H,30,36)/t27-/m1/s1
InChIKeyUXGFOVSQOPWHBO-HHHXNRCGSA-N
XLogP4.57
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 1373716
3-[[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183373
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-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1157929
3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159839
3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3187820
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98103984
3-[[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150001
3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160137
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1375267
3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3195800

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one (CID 1160123) is 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N(CC)Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is UXGFOVSQOPWHBO-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-3-34(19-21-11-7-5-8-12-21)27(28-31-32-33-35(28)20-22-13-9-6-10-14-22)25-18-23-17-24(37-4-2)15-16-26(23)30-29(25)36/h5-18,27H,3-4,19-20H2,1-2H3,(H,30,36)/t27-/m1/s1.
What are the key properties of 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 494.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).