1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one

C27H36N4O3 — CID 139513283

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESCO[C@H](CN1CCc2ccccc2C1)CN1CCN(Cc2ccc(C3CCOCC3)cn2)C1=O
InChIInChI=1S/C27H36N4O3/c1-33-26(19-29-11-8-21-4-2-3-5-24(21)17-29)20-31-13-12-30(27(31)32)18-25-7-6-23(16-28-25)22-9-14-34-15-10-22/h2-7,16,22,26H,8-15,17-20H2,1H3/t26-/m1/s1
InChIKeyQTDYWKMFKADCGE-AREMUKBSSA-N
MW464.61 g/mol
LogP3.29
Rot. Bonds8

About 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139513283) 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-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one
PubChem CID139513283
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESCO[C@H](CN1CCc2ccccc2C1)CN1CCN(Cc2ccc(C3CCOCC3)cn2)C1=O
InChIInChI=1S/C27H36N4O3/c1-33-26(19-29-11-8-21-4-2-3-5-24(21)17-29)20-31-13-12-30(27(31)32)18-25-7-6-23(16-28-25)22-9-14-34-15-10-22/h2-7,16,22,26H,8-15,17-20H2,1H3/t26-/m1/s1
InChIKeyQTDYWKMFKADCGE-AREMUKBSSA-N
XLogP3.29
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one (CID 139513283) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one is CO[C@H](CN1CCc2ccccc2C1)CN1CCN(Cc2ccc(C3CCOCC3)cn2)C1=O.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is QTDYWKMFKADCGE-AREMUKBSSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-33-26(19-29-11-8-21-4-2-3-5-24(21)17-29)20-31-13-12-30(27(31)32)18-25-7-6-23(16-28-25)22-9-14-34-15-10-22/h2-7,16,22,26H,8-15,17-20H2,1H3/t26-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 464.61 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 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-methoxypropyl]-3-[[5-(oxan-4-yl)-2-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139513283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).