3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

C27H32N6O3 — CID 648854

IUPAC3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N6O3/c1-35-15-14-33-26(29-30-31-33)25(23-18-21-17-22(36-2)8-9-24(21)28-27(23)34)32-12-10-20(11-13-32)16-19-6-4-3-5-7-19/h3-9,17-18,20,25H,10-16H2,1-2H3,(H,28,34)
InChIKeyWLXSTSCTTFFADF-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.21
Rot. Bonds9

About 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 648854) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID648854
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N6O3/c1-35-15-14-33-26(29-30-31-33)25(23-18-21-17-22(36-2)8-9-24(21)28-27(23)34)32-12-10-20(11-13-32)16-19-6-4-3-5-7-19/h3-9,17-18,20,25H,10-16H2,1-2H3,(H,28,34)
InChIKeyWLXSTSCTTFFADF-UHFFFAOYSA-N
XLogP3.21
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-((4-Cyclohexylpiperazin-1-yl)(1-phenethyl-1H-tetrazol-5-yl)methyl)-6-methoxyquinolin-2(1H)-one
CID 3195790
6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 3195792
Asn04421891
CID 3187704
3,4-Dehydrocilostazol
CID 10021885
3-[(Cyclohexyl-methyl-amino)-(1-cyclohexyl-1H-tetrazol-5-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 644405
3-{[Cyclohexyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-ethoxy-1H-quinolin-2-one
CID 645256
6-Ethyl-3-({(4-methoxy-benzyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-amino}-methyl)-1H-quinolin-2-one
CID 645419
3-{Azepan-1-yl-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645819
3-({[1-(1-Benzyl-1H-tetrazol-5-yl)-propyl]-furan-2-ylmethyl-amino}-methyl)-6-ethoxy-1H-quinolin-2-one
CID 646133
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 646601
6-ethoxy-3-[[2-oxolanylmethyl-[[1-(2-phenylethyl)-5-tetrazolyl]methyl]amino]methyl]-1H-quinolin-2-one
CID 647004
3-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-ethyl-piperazin-1-yl)-methyl]-6-ethoxy-1H-quinolin-2-one
CID 647311

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 648854) is 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is WLXSTSCTTFFADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-35-15-14-33-26(29-30-31-33)25(23-18-21-17-22(36-2)8-9-24(21)28-27(23)34)32-12-10-20(11-13-32)16-19-6-4-3-5-7-19/h3-9,17-18,20,25H,10-16H2,1-2H3,(H,28,34).
What are the key properties of 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 488.59 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).