1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one

C27H36N4O3 — CID 139519878

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one
SMILESCC1COCCC1c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)cn1
InChIInChI=1S/C27H36N4O3/c1-20-19-34-13-9-25(20)26-7-6-21(14-28-26)15-30-11-12-31(27(30)33)18-24(32)17-29-10-8-22-4-2-3-5-23(22)16-29/h2-7,14,20,24-25,32H,8-13,15-19H2,1H3/t20?,24-,25?/m1/s1
InChIKeyIKOANSICZQFHGB-FMGHMSBISA-N
MW464.61 g/mol
LogP2.88
Rot. Bonds7

About 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139519878) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one
PubChem CID139519878
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one
SMILESCC1COCCC1c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)cn1
InChIInChI=1S/C27H36N4O3/c1-20-19-34-13-9-25(20)26-7-6-21(14-28-26)15-30-11-12-31(27(30)33)18-24(32)17-29-10-8-22-4-2-3-5-23(22)16-29/h2-7,14,20,24-25,32H,8-13,15-19H2,1H3/t20?,24-,25?/m1/s1
InChIKeyIKOANSICZQFHGB-FMGHMSBISA-N
XLogP2.88
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-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-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one (CID 139519878) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one is CC1COCCC1c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)cn1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is IKOANSICZQFHGB-FMGHMSBISA-N. The full InChI is InChI=1S/C27H36N4O3/c1-20-19-34-13-9-25(20)26-7-6-21(14-28-26)15-30-11-12-31(27(30)33)18-24(32)17-29-10-8-22-4-2-3-5-23(22)16-29/h2-7,14,20,24-25,32H,8-13,15-19H2,1H3/t20?,24-,25?/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 464.61 g/mol, XLogP of 2.88, 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-[[6-(3-methyloxan-4-yl)-3-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139519878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).