ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate

C25H29N3O3 — CID 110236711

IUPACethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(NCc3cc4cc(C)ccc4[nH]c3=O)cc2)C1
InChIInChI=1S/C25H29N3O3/c1-3-31-25(30)18-5-4-12-28(16-18)22-9-7-21(8-10-22)26-15-20-14-19-13-17(2)6-11-23(19)27-24(20)29/h6-11,13-14,18,26H,3-5,12,15-16H2,1-2H3,(H,27,29)
InChIKeyMJXQZZHHJLWAMU-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.23
Rot. Bonds6

About ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate

ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate (PubChem CID 110236711) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate
PubChem CID110236711
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nameethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(NCc3cc4cc(C)ccc4[nH]c3=O)cc2)C1
InChIInChI=1S/C25H29N3O3/c1-3-31-25(30)18-5-4-12-28(16-18)22-9-7-21(8-10-22)26-15-20-14-19-13-17(2)6-11-23(19)27-24(20)29/h6-11,13-14,18,26H,3-5,12,15-16H2,1-2H3,(H,27,29)
InChIKeyMJXQZZHHJLWAMU-UHFFFAOYSA-N
XLogP4.23
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate (CID 110236711) is ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ccc(NCc3cc4cc(C)ccc4[nH]c3=O)cc2)C1.
What is the InChIKey of ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate?
The InChIKey is MJXQZZHHJLWAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-31-25(30)18-5-4-12-28(16-18)22-9-7-21(8-10-22)26-15-20-14-19-13-17(2)6-11-23(19)27-24(20)29/h6-11,13-14,18,26H,3-5,12,15-16H2,1-2H3,(H,27,29).
What are the key properties of ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate?
ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 110236711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).