2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C24H29ClN4O — CID 57421076

IUPAC2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCc2cc(-c3ccc(Cl)cn3)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C24H29ClN4O/c25-21-6-7-23(26-15-21)19-4-5-20-16-27(9-8-18(20)14-19)17-24(30)29-12-10-28(11-13-29)22-2-1-3-22/h4-7,14-15,22H,1-3,8-13,16-17H2
InChIKeyVBWHHKGNQKTMJZ-UHFFFAOYSA-N
MW424.98 g/mol
LogP3.46
Rot. Bonds4

About 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57421076) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57421076
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCc2cc(-c3ccc(Cl)cn3)ccc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C24H29ClN4O/c25-21-6-7-23(26-15-21)19-4-5-20-16-27(9-8-18(20)14-19)17-24(30)29-12-10-28(11-13-29)22-2-1-3-22/h4-7,14-15,22H,1-3,8-13,16-17H2
InChIKeyVBWHHKGNQKTMJZ-UHFFFAOYSA-N
XLogP3.46
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57421076) is 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is O=C(CN1CCc2cc(-c3ccc(Cl)cn3)ccc2C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is VBWHHKGNQKTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O/c25-21-6-7-23(26-15-21)19-4-5-20-16-27(9-8-18(20)14-19)17-24(30)29-12-10-28(11-13-29)22-2-1-3-22/h4-7,14-15,22H,1-3,8-13,16-17H2.
What are the key properties of 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 424.98 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57421076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).