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

C30H40N6O3 — CID 139513008

IUPAC1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESO=C(C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1)N1CCC1
InChIInChI=1S/C30H40N6O3/c37-28(21-32-13-8-23-4-1-2-5-25(23)19-32)22-36-17-16-35(30(36)39)20-26-6-7-27(18-31-26)33-14-9-24(10-15-33)29(38)34-11-3-12-34/h1-2,4-7,18,24,28,37H,3,8-17,19-22H2/t28-/m1/s1
InChIKeyUIVYHVMIKUZUDM-MUUNZHRXSA-N
MW532.69 g/mol
LogP2.19
Rot. Bonds8

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

1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 139513008) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
PubChem CID139513008
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
SMILESO=C(C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1)N1CCC1
InChIInChI=1S/C30H40N6O3/c37-28(21-32-13-8-23-4-1-2-5-25(23)19-32)22-36-17-16-35(30(36)39)20-26-6-7-27(18-31-26)33-14-9-24(10-15-33)29(38)34-11-3-12-34/h1-2,4-7,18,24,28,37H,3,8-17,19-22H2/t28-/m1/s1
InChIKeyUIVYHVMIKUZUDM-MUUNZHRXSA-N
XLogP2.19
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The IUPAC name of 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 139513008) is 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.
What is the SMILES notation for 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The canonical SMILES for 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is O=C(C1CCN(c2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1)N1CCC1.
What is the InChIKey of 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
The InChIKey is UIVYHVMIKUZUDM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H40N6O3/c37-28(21-32-13-8-23-4-1-2-5-25(23)19-32)22-36-17-16-35(30(36)39)20-26-6-7-27(18-31-26)33-14-9-24(10-15-33)29(38)34-11-3-12-34/h1-2,4-7,18,24,28,37H,3,8-17,19-22H2/t28-/m1/s1.
What are the key properties of 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?
1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 532.69 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-(azetidine-1-carbonyl)piperidin-1-yl]-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 139513008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).