(3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C21H28N4O — CID 99820800

IUPAC(3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc(N2CC[C@H](N3CCc4ccc(C(C)(C)C)cc4C3)C2=O)cn1
InChIInChI=1S/C21H28N4O/c1-21(2,3)17-6-5-15-7-9-24(13-16(15)11-17)19-8-10-25(20(19)26)18-12-22-23(4)14-18/h5-6,11-12,14,19H,7-10,13H2,1-4H3/t19-/m0/s1
InChIKeyRZTKPQMGHXPNFR-IBGZPJMESA-N
MW352.48 g/mol
LogP2.88
Rot. Bonds2

About (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 99820800) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID99820800
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCn1cc(N2CC[C@H](N3CCc4ccc(C(C)(C)C)cc4C3)C2=O)cn1
InChIInChI=1S/C21H28N4O/c1-21(2,3)17-6-5-15-7-9-24(13-16(15)11-17)19-8-10-25(20(19)26)18-12-22-23(4)14-18/h5-6,11-12,14,19H,7-10,13H2,1-4H3/t19-/m0/s1
InChIKeyRZTKPQMGHXPNFR-IBGZPJMESA-N
XLogP2.88
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 99820800) is (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is Cn1cc(N2CC[C@H](N3CCc4ccc(C(C)(C)C)cc4C3)C2=O)cn1.
What is the InChIKey of (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is RZTKPQMGHXPNFR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N4O/c1-21(2,3)17-6-5-15-7-9-24(13-16(15)11-17)19-8-10-25(20(19)26)18-12-22-23(4)14-18/h5-6,11-12,14,19H,7-10,13H2,1-4H3/t19-/m0/s1.
What are the key properties of (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 352.48 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 99820800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).