(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide

C27H34N4O2 — CID 42544553

IUPAC(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
SMILESCN(Cc1cccc(OCCNC(=O)[C@@H]2CCCCN2C)c1)Cc1cccc2cccnc12
InChIInChI=1S/C27H34N4O2/c1-30(20-23-10-6-9-22-11-7-14-28-26(22)23)19-21-8-5-12-24(18-21)33-17-15-29-27(32)25-13-3-4-16-31(25)2/h5-12,14,18,25H,3-4,13,15-17,19-20H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyLIPVAPWGJJRTOA-VWLOTQADSA-N
MW446.60 g/mol
LogP3.85
Rot. Bonds9

About (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide

(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide (PubChem CID 42544553) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
PubChem CID42544553
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
SMILESCN(Cc1cccc(OCCNC(=O)[C@@H]2CCCCN2C)c1)Cc1cccc2cccnc12
InChIInChI=1S/C27H34N4O2/c1-30(20-23-10-6-9-22-11-7-14-28-26(22)23)19-21-8-5-12-24(18-21)33-17-15-29-27(32)25-13-3-4-16-31(25)2/h5-12,14,18,25H,3-4,13,15-17,19-20H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyLIPVAPWGJJRTOA-VWLOTQADSA-N
XLogP3.85
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.85
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 (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide (CID 42544553) is (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide is CN(Cc1cccc(OCCNC(=O)[C@@H]2CCCCN2C)c1)Cc1cccc2cccnc12.
What is the InChIKey of (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide?
The InChIKey is LIPVAPWGJJRTOA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-30(20-23-10-6-9-22-11-7-14-28-26(22)23)19-21-8-5-12-24(18-21)33-17-15-29-27(32)25-13-3-4-16-31(25)2/h5-12,14,18,25H,3-4,13,15-17,19-20H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide?
(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 42544553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).