4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid

C18H27N3O4S — CID 141217664

IUPAC4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(NCCC3CCN(C(=O)O)CC3)ccc2C1
InChIInChI=1S/C18H27N3O4S/c1-26(24,25)21-11-7-15-12-17(3-2-16(15)13-21)19-8-4-14-5-9-20(10-6-14)18(22)23/h2-3,12,14,19H,4-11,13H2,1H3,(H,22,23)
InChIKeyRGNZGOFWWVBSRK-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.20
Rot. Bonds5

About 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid

4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid (PubChem CID 141217664) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
PubChem CID141217664
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(NCCC3CCN(C(=O)O)CC3)ccc2C1
InChIInChI=1S/C18H27N3O4S/c1-26(24,25)21-11-7-15-12-17(3-2-16(15)13-21)19-8-4-14-5-9-20(10-6-14)18(22)23/h2-3,12,14,19H,4-11,13H2,1H3,(H,22,23)
InChIKeyRGNZGOFWWVBSRK-UHFFFAOYSA-N
XLogP2.20
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 141217680
4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 87490331
propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate
CID 45275812
4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141217676
4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 141217658
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 68540636
6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447407
1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 110664308
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide
CID 71073135
propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate
CID 59158739

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid (CID 141217664) is 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid is CS(=O)(=O)N1CCc2cc(NCCC3CCN(C(=O)O)CC3)ccc2C1.
What is the InChIKey of 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid?
The InChIKey is RGNZGOFWWVBSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-26(24,25)21-11-7-15-12-17(3-2-16(15)13-21)19-8-4-14-5-9-20(10-6-14)18(22)23/h2-3,12,14,19H,4-11,13H2,1H3,(H,22,23).
What are the key properties of 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid?
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid has a molecular weight of 381.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141217664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).