methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate

C22H30N4O2 — CID 134211180

IUPACmethyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncnc3cccc(N4CC(C)CC(C)C4)c23)C1
InChIInChI=1S/C22H30N4O2/c1-15-10-16(2)12-26(11-15)19-8-4-7-18-20(19)21(24-14-23-18)25-9-5-6-17(13-25)22(27)28-3/h4,7-8,14-17H,5-6,9-13H2,1-3H3
InChIKeyPSGKGNSDRQCWHD-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.50
Rot. Bonds3

About methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate

methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate (PubChem CID 134211180) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate
PubChem CID134211180
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Namemethyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncnc3cccc(N4CC(C)CC(C)C4)c23)C1
InChIInChI=1S/C22H30N4O2/c1-15-10-16(2)12-26(11-15)19-8-4-7-18-20(19)21(24-14-23-18)25-9-5-6-17(13-25)22(27)28-3/h4,7-8,14-17H,5-6,9-13H2,1-3H3
InChIKeyPSGKGNSDRQCWHD-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate (CID 134211180) is methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate is COC(=O)C1CCCN(c2ncnc3cccc(N4CC(C)CC(C)C4)c23)C1.
What is the InChIKey of methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate?
The InChIKey is PSGKGNSDRQCWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15-10-16(2)12-26(11-15)19-8-4-7-18-20(19)21(24-14-23-18)25-9-5-6-17(13-25)22(27)28-3/h4,7-8,14-17H,5-6,9-13H2,1-3H3.
What are the key properties of methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate?
methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 134211180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).