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

C26H33N5O3 — CID 139527212

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CCCC1
InChIInChI=1S/C26H33N5O3/c32-24(18-28-12-9-20-5-1-2-6-22(20)16-28)19-31-14-13-30(26(31)34)17-23-8-7-21(15-27-23)25(33)29-10-3-4-11-29/h1-2,5-8,15,24,32H,3-4,9-14,16-19H2/t24-/m1/s1
InChIKeyWCIGDSLURGXIDN-XMMPIXPASA-N
MW463.58 g/mol
LogP1.97
Rot. Bonds7

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 139527212) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one
PubChem CID139527212
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CCCC1
InChIInChI=1S/C26H33N5O3/c32-24(18-28-12-9-20-5-1-2-6-22(20)16-28)19-31-14-13-30(26(31)34)17-23-8-7-21(15-27-23)25(33)29-10-3-4-11-29/h1-2,5-8,15,24,32H,3-4,9-14,16-19H2/t24-/m1/s1
InChIKeyWCIGDSLURGXIDN-XMMPIXPASA-N
XLogP1.97
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(3-hydroxypropyl)-6-(2-isopropylphenyl)-1-methylpyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione
CID 118874993
3-(3-hydroxypropyl)-5-isopentyl-6-(2-isopropylphenyl)-1-methylpyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione
CID 118875025
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)picolinamide
CID 76903263
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide
CID 76903264
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 117685721
US11365205, Example 62
CID 139526855
US11365205, Example 40
CID 139526962
US11365205, Example 56
CID 139527077
US11365205, Example 65
CID 139527159
US11365205, Example 58
CID 149212262
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
CID 117685845
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
CID 117685850

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one (CID 139527212) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-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-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one is O=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CCCC1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is WCIGDSLURGXIDN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N5O3/c32-24(18-28-12-9-20-5-1-2-6-22(20)16-28)19-31-14-13-30(26(31)34)17-23-8-7-21(15-27-23)25(33)29-10-3-4-11-29/h1-2,5-8,15,24,32H,3-4,9-14,16-19H2/t24-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 463.58 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 139527212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).