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

C31H42N6O3 — CID 139513075

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C(C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1)N1CCCC1
InChIInChI=1S/C31H42N6O3/c38-29(22-33-14-9-24-5-1-2-6-26(24)20-33)23-37-18-17-36(31(37)40)21-27-7-8-28(19-32-27)34-15-10-25(11-16-34)30(39)35-12-3-4-13-35/h1-2,5-8,19,25,29,38H,3-4,9-18,20-23H2/t29-/m1/s1
InChIKeyWAOYPKUQOGQIRI-GDLZYMKVSA-N
MW546.72 g/mol
LogP2.58
Rot. Bonds8

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139513075) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one
PubChem CID139513075
Molecular FormulaC31H42N6O3
Molecular Weight546.72 g/mol
Exact Mass546.33
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C(C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1)N1CCCC1
InChIInChI=1S/C31H42N6O3/c38-29(22-33-14-9-24-5-1-2-6-26(24)20-33)23-37-18-17-36(31(37)40)21-27-7-8-28(19-32-27)34-15-10-25(11-16-34)30(39)35-12-3-4-13-35/h1-2,5-8,19,25,29,38H,3-4,9-18,20-23H2/t29-/m1/s1
InChIKeyWAOYPKUQOGQIRI-GDLZYMKVSA-N
XLogP2.58
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one (CID 139513075) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one is O=C(C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1)N1CCCC1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is WAOYPKUQOGQIRI-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H42N6O3/c38-29(22-33-14-9-24-5-1-2-6-26(24)20-33)23-37-18-17-36(31(37)40)21-27-7-8-28(19-32-27)34-15-10-25(11-16-34)30(39)35-12-3-4-13-35/h1-2,5-8,19,25,29,38H,3-4,9-18,20-23H2/t29-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 546.72 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139513075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).