[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate

C23H33N3O5 — CID 142428288

IUPAC[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESO=C(OC[C@H](O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C23H33N3O5/c27-21(16-24-8-5-18-3-1-2-4-20(18)15-24)17-31-23(29)26-9-6-19(7-10-26)22(28)25-11-13-30-14-12-25/h1-4,19,21,27H,5-17H2/t21-/m1/s1
InChIKeyYICXJPGXWFDIIP-OAQYLSRUSA-N
MW431.53 g/mol
LogP1.11
Rot. Bonds5

About [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate

[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 142428288) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate
PubChem CID142428288
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESO=C(OC[C@H](O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C23H33N3O5/c27-21(16-24-8-5-18-3-1-2-4-20(18)15-24)17-31-23(29)26-9-6-19(7-10-26)22(28)25-11-13-30-14-12-25/h1-4,19,21,27H,5-17H2/t21-/m1/s1
InChIKeyYICXJPGXWFDIIP-OAQYLSRUSA-N
XLogP1.11
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)pyrrolidine-1-carboxylate
CID 90335140
tert-Butyl 4-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate, AldrichCPR
CID 90335178
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)azetidine-1-carboxylate
CID 90335195
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate
CID 90335261
US11485731, Example 1AY
CID 142428202
US11485731, Example 4D
CID 142428209
US11485731, Example 4G
CID 142428245
US11485731, Example 4Q
CID 142428281
US11485731, Example 1O
CID 142428302
US11485731, Example 4X
CID 142428313
US11485731, Example 4H
CID 142428330
US11485731, Example 3B
CID 142428339

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 142428288) is [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate is O=C(OC[C@H](O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is YICXJPGXWFDIIP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H33N3O5/c27-21(16-24-8-5-18-3-1-2-4-20(18)15-24)17-31-23(29)26-9-6-19(7-10-26)22(28)25-11-13-30-14-12-25/h1-4,19,21,27H,5-17H2/t21-/m1/s1.
What are the key properties of [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate?
[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 142428288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).