1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one

C27H31N5O2 — CID 166637171

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one
SMILESCOc1ccc(-c2ccc(CN3CCN(CCCN4CCc5ccccc5C4)C3=O)cn2)cn1
InChIInChI=1S/C27H31N5O2/c1-34-26-10-8-23(18-29-26)25-9-7-21(17-28-25)19-32-16-15-31(27(32)33)13-4-12-30-14-11-22-5-2-3-6-24(22)20-30/h2-3,5-10,17-18H,4,11-16,19-20H2,1H3
InChIKeyVNXNNYYLAFYGGK-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.84
Rot. Bonds8

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 166637171) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one
PubChem CID166637171
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one
SMILESCOc1ccc(-c2ccc(CN3CCN(CCCN4CCc5ccccc5C4)C3=O)cn2)cn1
InChIInChI=1S/C27H31N5O2/c1-34-26-10-8-23(18-29-26)25-9-7-21(17-28-25)19-32-16-15-31(27(32)33)13-4-12-30-14-11-22-5-2-3-6-24(22)20-30/h2-3,5-10,17-18H,4,11-16,19-20H2,1H3
InChIKeyVNXNNYYLAFYGGK-UHFFFAOYSA-N
XLogP3.84
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one (CID 166637171) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one is COc1ccc(-c2ccc(CN3CCN(CCCN4CCc5ccccc5C4)C3=O)cn2)cn1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is VNXNNYYLAFYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-26-10-8-23(18-29-26)25-9-7-21(17-28-25)19-32-16-15-31(27(32)33)13-4-12-30-14-11-22-5-2-3-6-24(22)20-30/h2-3,5-10,17-18H,4,11-16,19-20H2,1H3.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 457.58 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 166637171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).