cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid

C19H29BN2O4 — CID 153290456

IUPACcis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](CCB(O)O)CCC1CN1CCc2ccccc2C1
InChIInChI=1S/C19H29BN2O4/c21-19(18(23)24)11-14(7-9-20(25)26)5-6-17(19)13-22-10-8-15-3-1-2-4-16(15)12-22/h1-4,14,17,25-26H,5-13,21H2,(H,23,24)/t14-,17?,19+/m0/s1
InChIKeyDDJMWEBBLQLZTH-AHMQINRISA-N
MW360.26 g/mol
LogP1.11
Rot. Bonds6

About cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid

cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 153290456) has the molecular formula C19H29BN2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID153290456
Molecular FormulaC19H29BN2O4
Molecular Weight360.26 g/mol
Exact Mass360.22
IUPAC Namecis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](CCB(O)O)CCC1CN1CCc2ccccc2C1
InChIInChI=1S/C19H29BN2O4/c21-19(18(23)24)11-14(7-9-20(25)26)5-6-17(19)13-22-10-8-15-3-1-2-4-16(15)12-22/h1-4,14,17,25-26H,5-13,21H2,(H,23,24)/t14-,17?,19+/m0/s1
InChIKeyDDJMWEBBLQLZTH-AHMQINRISA-N
XLogP1.11
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(pyrrolidin-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 152876993
cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-[(N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 153425504
(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid
CID 164549460
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382
cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 147196734
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
CID 60850529
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164804154
5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 59679526
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethylcyclohexan-1-ol
CID 62608826
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436

Frequently Asked Questions

What is the IUPAC name of cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid (CID 153290456) is cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid is N[C@]1(C(=O)O)C[C@H](CCB(O)O)CCC1CN1CCc2ccccc2C1.
What is the InChIKey of cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is DDJMWEBBLQLZTH-AHMQINRISA-N. The full InChI is InChI=1S/C19H29BN2O4/c21-19(18(23)24)11-14(7-9-20(25)26)5-6-17(19)13-22-10-8-15-3-1-2-4-16(15)12-22/h1-4,14,17,25-26H,5-13,21H2,(H,23,24)/t14-,17?,19+/m0/s1.
What are the key properties of cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid?
cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 360.26 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153290456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).