[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate

C22H26N2O3 — CID 142428333

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCC(O)CN1CCc2ccccc2C1)N1CCCc2ccccc21
InChIInChI=1S/C22H26N2O3/c25-20(15-23-13-11-17-6-1-2-8-19(17)14-23)16-27-22(26)24-12-5-9-18-7-3-4-10-21(18)24/h1-4,6-8,10,20,25H,5,9,11-16H2
InChIKeyBKVVZVCNRIGPNS-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.99
Rot. Bonds4

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate

[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 142428333) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID142428333
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCC(O)CN1CCc2ccccc2C1)N1CCCc2ccccc21
InChIInChI=1S/C22H26N2O3/c25-20(15-23-13-11-17-6-1-2-8-19(17)14-23)16-27-22(26)24-12-5-9-18-7-3-4-10-21(18)24/h1-4,6-8,10,20,25H,5,9,11-16H2
InChIKeyBKVVZVCNRIGPNS-UHFFFAOYSA-N
XLogP2.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-fluorophenyl)piperazin-2-one
CID 76684523
1-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-4-(p-tolyl)piperazin-2-one
CID 76684618
5-Phenanthridinecarboxylic acid, ethyl ester
CID 3035349
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrrolidin-3-yl)oxypropan-2-ol
CID 90248301
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((1-phenylpiperidin-3-yl)oxy)propan-2-ol
CID 90335082
US11485731, Example 4D
CID 142428209
US11485731, Example 4G
CID 142428245
US11485731, Example 2A
CID 142428274
US11485731, Example 1AJ
CID 142428287
US11485731, Example 4H
CID 142428330
US11485731, Example 3B
CID 142428339
US11485731, Example 3A
CID 142428366

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate (CID 142428333) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate is O=C(OCC(O)CN1CCc2ccccc2C1)N1CCCc2ccccc21.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is BKVVZVCNRIGPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20(15-23-13-11-17-6-1-2-8-19(17)14-23)16-27-22(26)24-12-5-9-18-7-3-4-10-21(18)24/h1-4,6-8,10,20,25H,5,9,11-16H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142428333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).