ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate

C28H30N6O6 — CID 3183722

IUPACethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C28H30N6O6/c1-3-38-28(36)18-8-10-33(11-9-18)25(26-30-31-32-34(26)15-17-4-6-20(37-2)7-5-17)21-12-19-13-23-24(40-16-39-23)14-22(19)29-27(21)35/h4-7,12-14,18,25H,3,8-11,15-16H2,1-2H3,(H,29,35)
InChIKeyGWWQCRWLLNTFHY-UHFFFAOYSA-N
MW546.58 g/mol
LogP2.66
Rot. Bonds8

About ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate

ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate (PubChem CID 3183722) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate
PubChem CID3183722
Molecular FormulaC28H30N6O6
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Nameethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C28H30N6O6/c1-3-38-28(36)18-8-10-33(11-9-18)25(26-30-31-32-34(26)15-17-4-6-20(37-2)7-5-17)21-12-19-13-23-24(40-16-39-23)14-22(19)29-27(21)35/h4-7,12-14,18,25H,3,8-11,15-16H2,1-2H3,(H,29,35)
InChIKeyGWWQCRWLLNTFHY-UHFFFAOYSA-N
XLogP2.66
TPSA133.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

7-[(4-hydroxypiperidin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183637
8-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161363
7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183663
ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate
CID 3183718
7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183577
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183143
ethyl 1-[(S)-(6-methoxy-2-oxo-1H-quinolin-3-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine-4-carboxylate
CID 1159747
ethyl 1-[(R)-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
CID 40594054
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074520
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159666
ethyl 1-[(R)-(6-ethyl-2-oxo-1H-quinolin-3-yl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
CID 1471336
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159678

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate (CID 3183722) is ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate?
The InChIKey is GWWQCRWLLNTFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6/c1-3-38-28(36)18-8-10-33(11-9-18)25(26-30-31-32-34(26)15-17-4-6-20(37-2)7-5-17)21-12-19-13-23-24(40-16-39-23)14-22(19)29-27(21)35/h4-7,12-14,18,25H,3,8-11,15-16H2,1-2H3,(H,29,35).
What are the key properties of ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 3183722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).