1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one

C26H30N2O4 — CID 101154219

IUPAC1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one
SMILESO=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1
InChIInChI=1S/C26H30N2O4/c29-18-24(30)22-13-7-15-27(22)26(32)23-16-20-11-4-5-12-21(20)17-28(23)25(31)14-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,22-23,29H,6-7,10,13-18H2/t22-,23-/m0/s1
InChIKeyNJKFBSMOXQSYPL-GOTSBHOMSA-N
MW434.54 g/mol
LogP2.52
Rot. Bonds7

About 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one

1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one (PubChem CID 101154219) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one
PubChem CID101154219
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one
SMILESO=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1
InChIInChI=1S/C26H30N2O4/c29-18-24(30)22-13-7-15-27(22)26(32)23-16-20-11-4-5-12-21(20)17-28(23)25(31)14-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,22-23,29H,6-7,10,13-18H2/t22-,23-/m0/s1
InChIKeyNJKFBSMOXQSYPL-GOTSBHOMSA-N
XLogP2.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 155518457
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 164615681
1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
1-[(2S)-2-[(2S)-2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 22864567
methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate
CID 70384270
1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one
CID 91549117
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate
CID 11120688

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one (CID 101154219) is 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one is O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one?
The InChIKey is NJKFBSMOXQSYPL-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30N2O4/c29-18-24(30)22-13-7-15-27(22)26(32)23-16-20-11-4-5-12-21(20)17-28(23)25(31)14-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,22-23,29H,6-7,10,13-18H2/t22-,23-/m0/s1.
What are the key properties of 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one?
1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one has a molecular weight of 434.54 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 101154219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).