(3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C22H26N2O3 — CID 118482910

IUPAC(3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1C(Cc2ccccc2)c2ccccc2C[C@H]1CN1CCOCC1
InChIInChI=1S/C22H26N2O3/c25-22(26)24-19(16-23-10-12-27-13-11-23)15-18-8-4-5-9-20(18)21(24)14-17-6-2-1-3-7-17/h1-9,19,21H,10-16H2,(H,25,26)/t19-,21?/m0/s1
InChIKeyKOKHBOPZYITKGE-ZQRQZVKFSA-N
MW366.46 g/mol
LogP3.21
Rot. Bonds4

About (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 118482910) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID118482910
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1C(Cc2ccccc2)c2ccccc2C[C@H]1CN1CCOCC1
InChIInChI=1S/C22H26N2O3/c25-22(26)24-19(16-23-10-12-27-13-11-23)15-18-8-4-5-9-20(18)21(24)14-17-6-2-1-3-7-17/h1-9,19,21H,10-16H2,(H,25,26)/t19-,21?/m0/s1
InChIKeyKOKHBOPZYITKGE-ZQRQZVKFSA-N
XLogP3.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibenzylmorpholine-4-carboxylic acid
CID 174864328
1-(2-morpholin-4-ylethyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566919
(4-chlorophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 141372707
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2-morpholin-4-ylethyl)piperidin-4-amine
CID 75427921
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 124626452
(1S,2S)-1-(dichloromethyl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 7038980
benzyl 7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175727947
2-benzyl-1-bromo-2,3-dihydro-1H-indene
CID 63470495
S-(morpholin-4-ylmethyl) 2-phenylethanethioate
CID 24975270
(1R)-1-tert-butyl-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67271341
1-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-[2-(1,4-oxazepan-4-yl)ethyl]urea
CID 99823466
methane;4-(2-phenylethyl)morpholine
CID 143698819

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 118482910) is (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1C(Cc2ccccc2)c2ccccc2C[C@H]1CN1CCOCC1.
What is the InChIKey of (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is KOKHBOPZYITKGE-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-22(26)24-19(16-23-10-12-27-13-11-23)15-18-8-4-5-9-20(18)21(24)14-17-6-2-1-3-7-17/h1-9,19,21H,10-16H2,(H,25,26)/t19-,21?/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 118482910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).