methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C20H25N5O3 — CID 162633829

IUPACmethyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCCc2cc(Nc3nccc(N4CCCC(O)C4)n3)ccc21
InChIInChI=1S/C20H25N5O3/c1-28-20(27)25-11-2-4-14-12-15(6-7-17(14)25)22-19-21-9-8-18(23-19)24-10-3-5-16(26)13-24/h6-9,12,16,26H,2-5,10-11,13H2,1H3,(H,21,22,23)
InChIKeyMZVCJXCIRASFKO-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.70
Rot. Bonds3

About methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 162633829) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID162633829
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namemethyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCCc2cc(Nc3nccc(N4CCCC(O)C4)n3)ccc21
InChIInChI=1S/C20H25N5O3/c1-28-20(27)25-11-2-4-14-12-15(6-7-17(14)25)22-19-21-9-8-18(23-19)24-10-3-5-16(26)13-24/h6-9,12,16,26H,2-5,10-11,13H2,1H3,(H,21,22,23)
InChIKeyMZVCJXCIRASFKO-UHFFFAOYSA-N
XLogP2.70
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 162633829) is methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1CCCc2cc(Nc3nccc(N4CCCC(O)C4)n3)ccc21.
What is the InChIKey of methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MZVCJXCIRASFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-28-20(27)25-11-2-4-14-12-15(6-7-17(14)25)22-19-21-9-8-18(23-19)24-10-3-5-16(26)13-24/h6-9,12,16,26H,2-5,10-11,13H2,1H3,(H,21,22,23).
What are the key properties of methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 162633829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).