[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone

C24H31N3O — CID 72900094

IUPAC[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone
SMILESCCC[C@H]1CN(C(=O)c2cccc(N3Cc4cc(C)c(C)cc4C3)c2)C[C@@H]1N
InChIInChI=1S/C24H31N3O/c1-4-6-19-12-27(15-23(19)25)24(28)18-7-5-8-22(11-18)26-13-20-9-16(2)17(3)10-21(20)14-26/h5,7-11,19,23H,4,6,12-15,25H2,1-3H3/t19-,23-/m0/s1
InChIKeyUQJVLJTVJJCSMR-CVDCTZTESA-N
MW377.53 g/mol
LogP4.02
Rot. Bonds4

About [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone

[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone (PubChem CID 72900094) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone
PubChem CID72900094
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone
SMILESCCC[C@H]1CN(C(=O)c2cccc(N3Cc4cc(C)c(C)cc4C3)c2)C[C@@H]1N
InChIInChI=1S/C24H31N3O/c1-4-6-19-12-27(15-23(19)25)24(28)18-7-5-8-22(11-18)26-13-20-9-16(2)17(3)10-21(20)14-26/h5,7-11,19,23H,4,6,12-15,25H2,1-3H3/t19-,23-/m0/s1
InChIKeyUQJVLJTVJJCSMR-CVDCTZTESA-N
XLogP4.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone (CID 72900094) is [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone is CCC[C@H]1CN(C(=O)c2cccc(N3Cc4cc(C)c(C)cc4C3)c2)C[C@@H]1N.
What is the InChIKey of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone?
The InChIKey is UQJVLJTVJJCSMR-CVDCTZTESA-N. The full InChI is InChI=1S/C24H31N3O/c1-4-6-19-12-27(15-23(19)25)24(28)18-7-5-8-22(11-18)26-13-20-9-16(2)17(3)10-21(20)14-26/h5,7-11,19,23H,4,6,12-15,25H2,1-3H3/t19-,23-/m0/s1.
What are the key properties of [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone?
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone has a molecular weight of 377.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone is sourced from PubChem (CID 72900094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).