(1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol

C30H40N4O4 — CID 90296991

IUPAC(1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol
SMILESC=CC1CN(Cc2cc(OCC)nc(OCC)n2)CCC1C[C@H](C)[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C30H40N4O4/c1-6-21-18-34(19-23-16-28(37-7-2)33-30(32-23)38-8-3)14-12-22(21)15-20(4)29(35)25-11-13-31-27-10-9-24(36-5)17-26(25)27/h6,9-11,13,16-17,20-22,29,35H,1,7-8,12,14-15,18-19H2,2-5H3/t20-,21?,22?,29-/m0/s1
InChIKeyOIEUHIDTEHQVRC-KETPPCPFSA-N
MW520.67 g/mol
LogP5.21
Rot. Bonds12

About (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol

(1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol (PubChem CID 90296991) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol
PubChem CID90296991
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol
SMILESC=CC1CN(Cc2cc(OCC)nc(OCC)n2)CCC1C[C@H](C)[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C30H40N4O4/c1-6-21-18-34(19-23-16-28(37-7-2)33-30(32-23)38-8-3)14-12-22(21)15-20(4)29(35)25-11-13-31-27-10-9-24(36-5)17-26(25)27/h6,9-11,13,16-17,20-22,29,35H,1,7-8,12,14-15,18-19H2,2-5H3/t20-,21?,22?,29-/m0/s1
InChIKeyOIEUHIDTEHQVRC-KETPPCPFSA-N
XLogP5.21
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
CID 3068235
(R)-[(2R,4S,5R)-5-ethenyl-4-ethyl-1-methylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 163094905
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23349358
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride;hydrate
CID 51371363
azane;[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 146405919
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;trihydrate
CID 68846656

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol?
The IUPAC name of (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol (CID 90296991) is (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol.
What is the SMILES notation for (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol?
The canonical SMILES for (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol is C=CC1CN(Cc2cc(OCC)nc(OCC)n2)CCC1C[C@H](C)[C@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol?
The InChIKey is OIEUHIDTEHQVRC-KETPPCPFSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-6-21-18-34(19-23-16-28(37-7-2)33-30(32-23)38-8-3)14-12-22(21)15-20(4)29(35)25-11-13-31-27-10-9-24(36-5)17-26(25)27/h6,9-11,13,16-17,20-22,29,35H,1,7-8,12,14-15,18-19H2,2-5H3/t20-,21?,22?,29-/m0/s1.
What are the key properties of (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol?
(1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol has a molecular weight of 520.67 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-[1-[(2,6-diethoxypyrimidin-4-yl)methyl]-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 90296991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).