6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one

C30H41N3O3 — CID 50991932

IUPAC6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one
SMILESCOC1CCN(CCN(CCCCCOc2ccc3[nH]c(=O)ccc3c2)Cc2ccccc2C)CC1
InChIInChI=1S/C30H41N3O3/c1-24-8-4-5-9-26(24)23-33(20-19-32-17-14-27(35-2)15-18-32)16-6-3-7-21-36-28-11-12-29-25(22-28)10-13-30(34)31-29/h4-5,8-13,22,27H,3,6-7,14-21,23H2,1-2H3,(H,31,34)
InChIKeySJBYUXJATQCKCI-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.00
Rot. Bonds13

About 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one

6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one (PubChem CID 50991932) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one
PubChem CID50991932
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one
SMILESCOC1CCN(CCN(CCCCCOc2ccc3[nH]c(=O)ccc3c2)Cc2ccccc2C)CC1
InChIInChI=1S/C30H41N3O3/c1-24-8-4-5-9-26(24)23-33(20-19-32-17-14-27(35-2)15-18-32)16-6-3-7-21-36-28-11-12-29-25(22-28)10-13-30(34)31-29/h4-5,8-13,22,27H,3,6-7,14-21,23H2,1-2H3,(H,31,34)
InChIKeySJBYUXJATQCKCI-UHFFFAOYSA-N
XLogP5.00
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one?
The IUPAC name of 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one (CID 50991932) is 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one.
What is the SMILES notation for 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one?
The canonical SMILES for 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one is COC1CCN(CCN(CCCCCOc2ccc3[nH]c(=O)ccc3c2)Cc2ccccc2C)CC1.
What is the InChIKey of 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one?
The InChIKey is SJBYUXJATQCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-24-8-4-5-9-26(24)23-33(20-19-32-17-14-27(35-2)15-18-32)16-6-3-7-21-36-28-11-12-29-25(22-28)10-13-30(34)31-29/h4-5,8-13,22,27H,3,6-7,14-21,23H2,1-2H3,(H,31,34).
What are the key properties of 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one?
6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one has a molecular weight of 491.68 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(4-methoxypiperidin-1-yl)ethyl-[(2-methylphenyl)methyl]amino]pentoxy]-1H-quinolin-2-one is sourced from PubChem (CID 50991932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).