2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid

C31H43N5O4 — CID 155464169

IUPAC2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCO[C@H](CN1CCc2ccccc2C1)CN1CCN(Cc2ccc(N3CCC(C(C)(C)C(=O)O)CC3)cn2)C1=O
InChIInChI=1S/C31H43N5O4/c1-31(2,29(37)38)25-11-14-34(15-12-25)27-9-8-26(32-18-27)20-35-16-17-36(30(35)39)22-28(40-3)21-33-13-10-23-6-4-5-7-24(23)19-33/h4-9,18,25,28H,10-17,19-22H2,1-3H3,(H,37,38)/t28-/m1/s1
InChIKeyUOANITCXNPKQSP-MUUNZHRXSA-N
MW549.72 g/mol
LogP3.72
Rot. Bonds10

About 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid

2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 155464169) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
PubChem CID155464169
Molecular FormulaC31H43N5O4
Molecular Weight549.72 g/mol
Exact Mass549.33
IUPAC Name2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCO[C@H](CN1CCc2ccccc2C1)CN1CCN(Cc2ccc(N3CCC(C(C)(C)C(=O)O)CC3)cn2)C1=O
InChIInChI=1S/C31H43N5O4/c1-31(2,29(37)38)25-11-14-34(15-12-25)27-9-8-26(32-18-27)20-35-16-17-36(30(35)39)22-28(40-3)21-33-13-10-23-6-4-5-7-24(23)19-33/h4-9,18,25,28H,10-17,19-22H2,1-3H3,(H,37,38)/t28-/m1/s1
InChIKeyUOANITCXNPKQSP-MUUNZHRXSA-N
XLogP3.72
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid (CID 155464169) is 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid is CO[C@H](CN1CCc2ccccc2C1)CN1CCN(Cc2ccc(N3CCC(C(C)(C)C(=O)O)CC3)cn2)C1=O.
What is the InChIKey of 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid?
The InChIKey is UOANITCXNPKQSP-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-31(2,29(37)38)25-11-14-34(15-12-25)27-9-8-26(32-18-27)20-35-16-17-36(30(35)39)22-28(40-3)21-33-13-10-23-6-4-5-7-24(23)19-33/h4-9,18,25,28H,10-17,19-22H2,1-3H3,(H,37,38)/t28-/m1/s1.
What are the key properties of 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid?
2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 549.72 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 155464169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).