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

C26H35N5O3 — CID 139527044

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(NC3CCOCC3)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C26H35N5O3/c32-25(18-29-10-7-20-3-1-2-4-21(20)16-29)19-31-12-11-30(26(31)33)17-24-6-5-23(15-27-24)28-22-8-13-34-14-9-22/h1-6,15,22,25,28,32H,7-14,16-19H2/t25-/m1/s1
InChIKeyPPYDCTMHTZSRFS-RUZDIDTESA-N
MW465.60 g/mol
LogP2.33
Rot. Bonds8

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139527044) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one
PubChem CID139527044
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(NC3CCOCC3)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C26H35N5O3/c32-25(18-29-10-7-20-3-1-2-4-21(20)16-29)19-31-12-11-30(26(31)33)17-24-6-5-23(15-27-24)28-22-8-13-34-14-9-22/h1-6,15,22,25,28,32H,7-14,16-19H2/t25-/m1/s1
InChIKeyPPYDCTMHTZSRFS-RUZDIDTESA-N
XLogP2.33
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one (CID 139527044) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-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-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one is O=C1N(Cc2ccc(NC3CCOCC3)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-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is PPYDCTMHTZSRFS-RUZDIDTESA-N. The full InChI is InChI=1S/C26H35N5O3/c32-25(18-29-10-7-20-3-1-2-4-21(20)16-29)19-31-12-11-30(26(31)33)17-24-6-5-23(15-27-24)28-22-8-13-34-14-9-22/h1-6,15,22,25,28,32H,7-14,16-19H2/t25-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 465.60 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(oxan-4-ylamino)-2-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139527044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).