3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

C30H32N6O3 — CID 3187704

IUPAC3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H32N6O3/c1-38-18-17-36-29(32-33-34-36)28(26-20-24-19-25(39-2)13-14-27(24)31-30(26)37)35(21-23-11-7-4-8-12-23)16-15-22-9-5-3-6-10-22/h3-14,19-20,28H,15-18,21H2,1-2H3,(H,31,37)
InChIKeyJKKKHIBCTKIWFJ-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.00
Rot. Bonds12

About 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3187704) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID3187704
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H32N6O3/c1-38-18-17-36-29(32-33-34-36)28(26-20-24-19-25(39-2)13-14-27(24)31-30(26)37)35(21-23-11-7-4-8-12-23)16-15-22-9-5-3-6-10-22/h3-14,19-20,28H,15-18,21H2,1-2H3,(H,31,37)
InChIKeyJKKKHIBCTKIWFJ-UHFFFAOYSA-N
XLogP4.00
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 3187704) is 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is JKKKHIBCTKIWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-38-18-17-36-29(32-33-34-36)28(26-20-24-19-25(39-2)13-14-27(24)31-30(26)37)35(21-23-11-7-4-8-12-23)16-15-22-9-5-3-6-10-22/h3-14,19-20,28H,15-18,21H2,1-2H3,(H,31,37).
What are the key properties of 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 524.63 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3187704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).