2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

C22H30N4O — CID 171359708

IUPAC2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)N1CCN([C@H]2CCN(C(=O)Cc3cccc4cnccc34)C2)CC1
InChIInChI=1S/C22H30N4O/c1-17(2)24-10-12-25(13-11-24)20-7-9-26(16-20)22(27)14-18-4-3-5-19-15-23-8-6-21(18)19/h3-6,8,15,17,20H,7,9-14,16H2,1-2H3/t20-/m0/s1
InChIKeyNGCHIDKGLOUTJZ-FQEVSTJZSA-N
MW366.51 g/mol
LogP2.40
Rot. Bonds4

About 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 171359708) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID171359708
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)N1CCN([C@H]2CCN(C(=O)Cc3cccc4cnccc34)C2)CC1
InChIInChI=1S/C22H30N4O/c1-17(2)24-10-12-25(13-11-24)20-7-9-26(16-20)22(27)14-18-4-3-5-19-15-23-8-6-21(18)19/h3-6,8,15,17,20H,7,9-14,16H2,1-2H3/t20-/m0/s1
InChIKeyNGCHIDKGLOUTJZ-FQEVSTJZSA-N
XLogP2.40
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (CID 171359708) is 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is CC(C)N1CCN([C@H]2CCN(C(=O)Cc3cccc4cnccc34)C2)CC1.
What is the InChIKey of 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is NGCHIDKGLOUTJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N4O/c1-17(2)24-10-12-25(13-11-24)20-7-9-26(16-20)22(27)14-18-4-3-5-19-15-23-8-6-21(18)19/h3-6,8,15,17,20H,7,9-14,16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 366.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-yl-1-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171359708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).