1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one

C28H36N4O3 — CID 139519945

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(C3CC4CCC(C3)O4)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C28H36N4O3/c33-25(18-30-10-9-20-3-1-2-4-22(20)16-30)19-32-12-11-31(28(32)34)17-24-6-5-21(15-29-24)23-13-26-7-8-27(14-23)35-26/h1-6,15,23,25-27,33H,7-14,16-19H2/t23?,25-,26?,27?/m1/s1
InChIKeyJAEXPZKSSGUFSZ-XXQRWCJLSA-N
MW476.62 g/mol
LogP3.16
Rot. Bonds7

About 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139519945) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one
PubChem CID139519945
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(C3CC4CCC(C3)O4)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C28H36N4O3/c33-25(18-30-10-9-20-3-1-2-4-22(20)16-30)19-32-12-11-31(28(32)34)17-24-6-5-21(15-29-24)23-13-26-7-8-27(14-23)35-26/h1-6,15,23,25-27,33H,7-14,16-19H2/t23?,25-,26?,27?/m1/s1
InChIKeyJAEXPZKSSGUFSZ-XXQRWCJLSA-N
XLogP3.16
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one (CID 139519945) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one is O=C1N(Cc2ccc(C3CC4CCC(C3)O4)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is JAEXPZKSSGUFSZ-XXQRWCJLSA-N. The full InChI is InChI=1S/C28H36N4O3/c33-25(18-30-10-9-20-3-1-2-4-22(20)16-30)19-32-12-11-31(28(32)34)17-24-6-5-21(15-29-24)23-13-26-7-8-27(14-23)35-26/h1-6,15,23,25-27,33H,7-14,16-19H2/t23?,25-,26?,27?/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 476.62 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(8-oxabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139519945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).