methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate

C19H27N3O3 — CID 96516984

IUPACmethyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](NC(=O)[C@@H](C)N2CCc3ccccc3C2)C1
InChIInChI=1S/C19H27N3O3/c1-14(21-11-9-15-6-3-4-7-16(15)12-21)18(23)20-17-8-5-10-22(13-17)19(24)25-2/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,20,23)/t14-,17-/m1/s1
InChIKeyZFCWCUIECYZSCY-RHSMWYFYSA-N
MW345.44 g/mol
LogP1.78
Rot. Bonds3

About methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate

methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate (PubChem CID 96516984) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate
PubChem CID96516984
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](NC(=O)[C@@H](C)N2CCc3ccccc3C2)C1
InChIInChI=1S/C19H27N3O3/c1-14(21-11-9-15-6-3-4-7-16(15)12-21)18(23)20-17-8-5-10-22(13-17)19(24)25-2/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,20,23)/t14-,17-/m1/s1
InChIKeyZFCWCUIECYZSCY-RHSMWYFYSA-N
XLogP1.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide
CID 56786129
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]propanamide
CID 96516852
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4781124
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(6R)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]propanamide
CID 95765302
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
(2R)-N-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 97063673
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
methyl 3-(1-thiophen-2-ylethylamino)piperidine-1-carboxylate
CID 84588214
(2R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32718919
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate (CID 96516984) is methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](NC(=O)[C@@H](C)N2CCc3ccccc3C2)C1.
What is the InChIKey of methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZFCWCUIECYZSCY-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(21-11-9-15-6-3-4-7-16(15)12-21)18(23)20-17-8-5-10-22(13-17)19(24)25-2/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,20,23)/t14-,17-/m1/s1.
What are the key properties of methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate?
methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 96516984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).