6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one

C25H26ClN5O — CID 166093133

IUPAC6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(-c3cnc(N)c(-c4cc5c(cc4Cl)C(=O)NCC5)c3)cc2)CC1
InChIInChI=1S/C25H26ClN5O/c1-30-8-10-31(11-9-30)19-4-2-16(3-5-19)18-13-22(24(27)29-15-18)21-12-17-6-7-28-25(32)20(17)14-23(21)26/h2-5,12-15H,6-11H2,1H3,(H2,27,29)(H,28,32)
InChIKeyIDZVFNOOSFNGGD-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.69
Rot. Bonds3

About 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093133) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093133
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(-c3cnc(N)c(-c4cc5c(cc4Cl)C(=O)NCC5)c3)cc2)CC1
InChIInChI=1S/C25H26ClN5O/c1-30-8-10-31(11-9-30)19-4-2-16(3-5-19)18-13-22(24(27)29-15-18)21-12-17-6-7-28-25(32)20(17)14-23(21)26/h2-5,12-15H,6-11H2,1H3,(H2,27,29)(H,28,32)
InChIKeyIDZVFNOOSFNGGD-UHFFFAOYSA-N
XLogP3.69
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one (CID 166093133) is 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one is CN1CCN(c2ccc(-c3cnc(N)c(-c4cc5c(cc4Cl)C(=O)NCC5)c3)cc2)CC1.
What is the InChIKey of 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IDZVFNOOSFNGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-30-8-10-31(11-9-30)19-4-2-16(3-5-19)18-13-22(24(27)29-15-18)21-12-17-6-7-28-25(32)20(17)14-23(21)26/h2-5,12-15H,6-11H2,1H3,(H2,27,29)(H,28,32).
What are the key properties of 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 447.97 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).