7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C32H24ClN5O3 — CID 170773095

IUPAC7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(Cl)cccc3-c3cncc(N4CCOCC4)c3)ccc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C32H24ClN5O3/c33-27-7-3-6-25(22-14-23(18-34-17-22)37-10-12-41-13-11-37)30(27)20-8-9-26-28(15-20)36-32(40)38(31(26)39)29-19-35-16-21-4-1-2-5-24(21)29/h1-9,14-19H,10-13H2,(H,36,40)
InChIKeyRZMFJNANVWUGIX-UHFFFAOYSA-N
MW562.03 g/mol
LogP5.45
Rot. Bonds4

About 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170773095) has the molecular formula C32H24ClN5O3 and a molecular weight of 562.03 g/mol. Its IUPAC name is 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170773095
Molecular FormulaC32H24ClN5O3
Molecular Weight562.03 g/mol
Exact Mass561.16
IUPAC Name7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3c(Cl)cccc3-c3cncc(N4CCOCC4)c3)ccc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C32H24ClN5O3/c33-27-7-3-6-25(22-14-23(18-34-17-22)37-10-12-41-13-11-37)30(27)20-8-9-26-28(15-20)36-32(40)38(31(26)39)29-19-35-16-21-4-1-2-5-24(21)29/h1-9,14-19H,10-13H2,(H,36,40)
InChIKeyRZMFJNANVWUGIX-UHFFFAOYSA-N
XLogP5.45
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.03
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170773095) is 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(-c3c(Cl)cccc3-c3cncc(N4CCOCC4)c3)ccc2c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is RZMFJNANVWUGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN5O3/c33-27-7-3-6-25(22-14-23(18-34-17-22)37-10-12-41-13-11-37)30(27)20-8-9-26-28(15-20)36-32(40)38(31(26)39)29-19-35-16-21-4-1-2-5-24(21)29/h1-9,14-19H,10-13H2,(H,36,40).
What are the key properties of 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 562.03 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170773095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).