3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C29H36N6O3 — CID 3204709

IUPAC3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)C(CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1
InChIInChI=1S/C29H36N6O3/c1-4-27(28-31-32-33-35(28)18-20-10-12-24(37-3)13-11-20)34(23-8-6-7-9-23)19-22-16-21-17-25(38-5-2)14-15-26(21)30-29(22)36/h10-17,23,27H,4-9,18-19H2,1-3H3,(H,30,36)
InChIKeyKITMOEZNALIDOB-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.87
Rot. Bonds11

About 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3204709) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID3204709
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)C(CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1
InChIInChI=1S/C29H36N6O3/c1-4-27(28-31-32-33-35(28)18-20-10-12-24(37-3)13-11-20)34(23-8-6-7-9-23)19-22-16-21-17-25(38-5-2)14-15-26(21)30-29(22)36/h10-17,23,27H,4-9,18-19H2,1-3H3,(H,30,36)
InChIKeyKITMOEZNALIDOB-UHFFFAOYSA-N
XLogP4.87
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199449
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199665
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3200778
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199471
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98103984
3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 1438913
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204694
3-[[[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-cyclopentylamino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3203086
6-ethoxy-3-[[furan-2-ylmethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3201105
7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438961
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199549
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199444

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 3204709) is 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)C(CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1.
What is the InChIKey of 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is KITMOEZNALIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-4-27(28-31-32-33-35(28)18-20-10-12-24(37-3)13-11-20)34(23-8-6-7-9-23)19-22-16-21-17-25(38-5-2)14-15-26(21)30-29(22)36/h10-17,23,27H,4-9,18-19H2,1-3H3,(H,30,36).
What are the key properties of 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 516.65 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3204709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).