N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide

C32H46ClN7O3Si — CID 167367674

IUPACN'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide
SMILESC[Si](C)(C)CCOCn1cc(COc2ccc3c(c2Cl)CCN(C[C@@H](O)C/N=C(\N)c2ccnc(NC4CCC4)c2)C3)cn1
InChIInChI=1S/C32H46ClN7O3Si/c1-44(2,3)14-13-42-22-40-18-23(16-37-40)21-43-29-8-7-25-19-39(12-10-28(25)31(29)33)20-27(41)17-36-32(34)24-9-11-35-30(15-24)38-26-5-4-6-26/h7-9,11,15-16,18,26-27,41H,4-6,10,12-14,17,19-22H2,1-3H3,(H2,34,36)(H,35,38)/t27-/m0/s1
InChIKeyRSSWJINBFVHKPZ-MHZLTWQESA-N
MW640.31 g/mol
LogP4.91
Rot. Bonds15

About N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide

N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide (PubChem CID 167367674) has the molecular formula C32H46ClN7O3Si and a molecular weight of 640.31 g/mol. Its IUPAC name is N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide
PubChem CID167367674
Molecular FormulaC32H46ClN7O3Si
Molecular Weight640.31 g/mol
Exact Mass639.31
IUPAC NameN'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide
SMILESC[Si](C)(C)CCOCn1cc(COc2ccc3c(c2Cl)CCN(C[C@@H](O)C/N=C(\N)c2ccnc(NC4CCC4)c2)C3)cn1
InChIInChI=1S/C32H46ClN7O3Si/c1-44(2,3)14-13-42-22-40-18-23(16-37-40)21-43-29-8-7-25-19-39(12-10-28(25)31(29)33)20-27(41)17-36-32(34)24-9-11-35-30(15-24)38-26-5-4-6-26/h7-9,11,15-16,18,26-27,41H,4-6,10,12-14,17,19-22H2,1-3H3,(H2,34,36)(H,35,38)/t27-/m0/s1
InChIKeyRSSWJINBFVHKPZ-MHZLTWQESA-N
XLogP4.91
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.31
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide?
The IUPAC name of N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide (CID 167367674) is N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide.
What is the SMILES notation for N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide?
The canonical SMILES for N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide is C[Si](C)(C)CCOCn1cc(COc2ccc3c(c2Cl)CCN(C[C@@H](O)C/N=C(\N)c2ccnc(NC4CCC4)c2)C3)cn1.
What is the InChIKey of N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide?
The InChIKey is RSSWJINBFVHKPZ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H46ClN7O3Si/c1-44(2,3)14-13-42-22-40-18-23(16-37-40)21-43-29-8-7-25-19-39(12-10-28(25)31(29)33)20-27(41)17-36-32(34)24-9-11-35-30(15-24)38-26-5-4-6-26/h7-9,11,15-16,18,26-27,41H,4-6,10,12-14,17,19-22H2,1-3H3,(H2,34,36)(H,35,38)/t27-/m0/s1.
What are the key properties of N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide?
N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide has a molecular weight of 640.31 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-3-[5-chloro-6-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)pyridine-4-carboximidamide is sourced from PubChem (CID 167367674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).