3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

C33H36N6O2 — CID 3150194

IUPAC3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCCOc1ccc(CN(Cc2ccccc2)C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)cc1
InChIInChI=1S/C33H36N6O2/c1-3-41-28-18-16-25(17-19-28)22-38(21-24-11-5-4-6-12-24)31(32-35-36-37-39(32)27-14-7-8-15-27)29-20-26-13-9-10-23(2)30(26)34-33(29)40/h4-6,9-13,16-20,27,31H,3,7-8,14-15,21-22H2,1-2H3,(H,34,40)
InChIKeyNHRNLGOQLPEKAV-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.13
Rot. Bonds10

About 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3150194) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3150194
Molecular FormulaC33H36N6O2
Molecular Weight548.69 g/mol
Exact Mass548.29
IUPAC Name3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCCOc1ccc(CN(Cc2ccccc2)C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)cc1
InChIInChI=1S/C33H36N6O2/c1-3-41-28-18-16-25(17-19-28)22-38(21-24-11-5-4-6-12-24)31(32-35-36-37-39(32)27-14-7-8-15-27)29-20-26-13-9-10-23(2)30(26)34-33(29)40/h4-6,9-13,16-20,27,31H,3,7-8,14-15,21-22H2,1-2H3,(H,34,40)
InChIKeyNHRNLGOQLPEKAV-UHFFFAOYSA-N
XLogP6.13
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 3150194) is 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is CCOc1ccc(CN(Cc2ccccc2)C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)cc1.
What is the InChIKey of 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is NHRNLGOQLPEKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-3-41-28-18-16-25(17-19-28)22-38(21-24-11-5-4-6-12-24)31(32-35-36-37-39(32)27-14-7-8-15-27)29-20-26-13-9-10-23(2)30(26)34-33(29)40/h4-6,9-13,16-20,27,31H,3,7-8,14-15,21-22H2,1-2H3,(H,34,40).
What are the key properties of 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 548.69 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3150194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).