1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol

C28H34N4O2 — CID 90335102

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol
SMILESCN1CCN(c2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn2)CC1
InChIInChI=1S/C28H34N4O2/c1-30-13-15-32(16-14-30)28-10-9-24(18-29-28)23-7-4-8-27(17-23)34-21-26(33)20-31-12-11-22-5-2-3-6-25(22)19-31/h2-10,17-18,26,33H,11-16,19-21H2,1H3
InChIKeyCWTUSQUQKHEUAH-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.30
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol (PubChem CID 90335102) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol
PubChem CID90335102
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol
SMILESCN1CCN(c2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn2)CC1
InChIInChI=1S/C28H34N4O2/c1-30-13-15-32(16-14-30)28-10-9-24(18-29-28)23-7-4-8-27(17-23)34-21-26(33)20-31-12-11-22-5-2-3-6-25(22)19-31/h2-10,17-18,26,33H,11-16,19-21H2,1H3
InChIKeyCWTUSQUQKHEUAH-UHFFFAOYSA-N
XLogP3.30
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol (CID 90335102) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol is CN1CCN(c2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol?
The InChIKey is CWTUSQUQKHEUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-30-13-15-32(16-14-30)28-10-9-24(18-29-28)23-7-4-8-27(17-23)34-21-26(33)20-31-12-11-22-5-2-3-6-25(22)19-31/h2-10,17-18,26,33H,11-16,19-21H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol has a molecular weight of 458.61 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol is sourced from PubChem (CID 90335102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).