[5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C28H31N3O3 — CID 90248305

IUPAC[5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1)N1CCCC1
InChIInChI=1S/C28H31N3O3/c32-26(19-30-13-10-21-6-1-2-7-23(21)18-30)20-34-27-9-5-8-22(15-27)24-14-25(17-29-16-24)28(33)31-11-3-4-12-31/h1-2,5-9,14-17,26,32H,3-4,10-13,18-20H2
InChIKeyPAFUFJGRVFVNJB-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.78
Rot. Bonds7

About [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 90248305) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID90248305
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name[5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1)N1CCCC1
InChIInChI=1S/C28H31N3O3/c32-26(19-30-13-10-21-6-1-2-7-23(21)18-30)20-34-27-9-5-8-22(15-27)24-14-25(17-29-16-24)28(33)31-11-3-4-12-31/h1-2,5-9,14-17,26,32H,3-4,10-13,18-20H2
InChIKeyPAFUFJGRVFVNJB-UHFFFAOYSA-N
XLogP3.78
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 90248305) is [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1cncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1)N1CCCC1.
What is the InChIKey of [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PAFUFJGRVFVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c32-26(19-30-13-10-21-6-1-2-7-23(21)18-30)20-34-27-9-5-8-22(15-27)24-14-25(17-29-16-24)28(33)31-11-3-4-12-31/h1-2,5-9,14-17,26,32H,3-4,10-13,18-20H2.
What are the key properties of [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 457.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 90248305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).