(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol

C29H31N3O3 — CID 90335222

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol
SMILESCOc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C29H31N3O3/c1-34-27-10-6-22(7-11-27)18-32-29(14-16-30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-17-15-23-4-2-3-5-25(23)19-31/h2-14,16,26,33H,15,17-21H2,1H3/t26-/m0/s1
InChIKeyMWGNSWFZKWROJD-SANMLTNESA-N
MW469.59 g/mol
LogP4.41
Rot. Bonds9

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol (PubChem CID 90335222) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol
PubChem CID90335222
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol
SMILESCOc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C29H31N3O3/c1-34-27-10-6-22(7-11-27)18-32-29(14-16-30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-17-15-23-4-2-3-5-25(23)19-31/h2-14,16,26,33H,15,17-21H2,1H3/t26-/m0/s1
InChIKeyMWGNSWFZKWROJD-SANMLTNESA-N
XLogP4.41
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol (CID 90335222) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol is COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol?
The InChIKey is MWGNSWFZKWROJD-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O3/c1-34-27-10-6-22(7-11-27)18-32-29(14-16-30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-17-15-23-4-2-3-5-25(23)19-31/h2-14,16,26,33H,15,17-21H2,1H3/t26-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol has a molecular weight of 469.59 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 90335222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).