6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one

C29H38N6O2 — CID 1465470

IUPAC6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1
InChIInChI=1S/C29H38N6O2/c1-6-26(27-31-32-33-35(27)29(4,5)7-2)34(17-16-21-12-10-9-11-13-21)20-23-18-22-19-24(37-8-3)14-15-25(22)30-28(23)36/h9-15,18-19,26H,6-8,16-17,20H2,1-5H3,(H,30,36)/t26-/m1/s1
InChIKeyYJAMMGGPDXOKNX-AREMUKBSSA-N
MW502.66 g/mol
LogP5.25
Rot. Bonds12

About 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one

6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 1465470) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID1465470
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1
InChIInChI=1S/C29H38N6O2/c1-6-26(27-31-32-33-35(27)29(4,5)7-2)34(17-16-21-12-10-9-11-13-21)20-23-18-22-19-24(37-8-3)14-15-25(22)30-28(23)36/h9-15,18-19,26H,6-8,16-17,20H2,1-5H3,(H,30,36)/t26-/m1/s1
InChIKeyYJAMMGGPDXOKNX-AREMUKBSSA-N
XLogP5.25
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98104165
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1464982
3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199486
3-[[benzyl(ethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183373
6-methoxy-3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 3199480
6-ethoxy-3-[[2-hydroxyethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3204357
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98103984
6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
CID 1438807
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204477
3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1465460
3-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3200824
6-ethoxy-3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3204312

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one (CID 1465470) is 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is YJAMMGGPDXOKNX-AREMUKBSSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-6-26(27-31-32-33-35(27)29(4,5)7-2)34(17-16-21-12-10-9-11-13-21)20-23-18-22-19-24(37-8-3)14-15-25(22)30-28(23)36/h9-15,18-19,26H,6-8,16-17,20H2,1-5H3,(H,30,36)/t26-/m1/s1.
What are the key properties of 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 502.66 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1465470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).