1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C25H23ClN6O2 — CID 146625019

IUPAC1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cc(OC)ccc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H23ClN6O2/c1-3-23(33)31-6-8-32(9-7-31)25-19-12-20(26)18(13-21(19)28-14-29-25)24-17-5-4-16(34-2)10-15(17)11-22(27)30-24/h3-5,10-14H,1,6-9H2,2H3,(H2,27,30)
InChIKeyHYZKKVQZIRYMJC-UHFFFAOYSA-N
MW474.95 g/mol
LogP3.92
Rot. Bonds4

About 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146625019) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146625019
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC Name1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cc(OC)ccc45)c(Cl)cc23)CC1
InChIInChI=1S/C25H23ClN6O2/c1-3-23(33)31-6-8-32(9-7-31)25-19-12-20(26)18(13-21(19)28-14-29-25)24-17-5-4-16(34-2)10-15(17)11-22(27)30-24/h3-5,10-14H,1,6-9H2,2H3,(H2,27,30)
InChIKeyHYZKKVQZIRYMJC-UHFFFAOYSA-N
XLogP3.92
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146625019) is 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc5cc(OC)ccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HYZKKVQZIRYMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-3-23(33)31-6-8-32(9-7-31)25-19-12-20(26)18(13-21(19)28-14-29-25)24-17-5-4-16(34-2)10-15(17)11-22(27)30-24/h3-5,10-14H,1,6-9H2,2H3,(H2,27,30).
What are the key properties of 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 474.95 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-amino-6-methoxyisoquinolin-1-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).