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

C31H42N6O3 — CID 139519990

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139519990) 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-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one
• PubChem CID: 139519990
• Molecular Formula: C31H42N6O3
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.33
• IUPAC Name: 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one
• SMILES: O=C(C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)cn2)CC1)N1CCCC1
• InChI: InChI=1S/C31H42N6O3/c38-28(22-33-14-9-25-5-1-2-6-27(25)21-33)23-37-18-17-36(31(37)40)20-24-7-8-29(32-19-24)34-15-10-26(11-16-34)30(39)35-12-3-4-13-35/h1-2,5-8,19,26,28,38H,3-4,9-18,20-23H2/t28-/m1/s1
• InChIKey: MVXKVWGKVPNXFF-MUUNZHRXSA-N
• XLogP: 2.58
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one (CID 139519990) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one is O=C(C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)cn2)CC1)N1CCCC1.

What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one?

The InChIKey is MVXKVWGKVPNXFF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H42N6O3/c38-28(22-33-14-9-25-5-1-2-6-27(25)21-33)23-37-18-17-36(31(37)40)20-24-7-8-29(32-19-24)34-15-10-26(11-16-34)30(39)35-12-3-4-13-35/h1-2,5-8,19,26,28,38H,3-4,9-18,20-23H2/t28-/m1/s1.

What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one?

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-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-[[6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139519990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).