(2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one

C29H23N5O4 — CID 176732766

IUPAC(2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2cc(-c3cccnn3)c3cc(C(=O)N4CCOCC4)ccc3n2)C(=O)c2ccccc21
InChIInChI=1S/C29H23N5O4/c1-18(35)34-26-7-3-2-5-21(26)28(36)27(34)17-20-16-23(25-6-4-10-30-32-25)22-15-19(8-9-24(22)31-20)29(37)33-11-13-38-14-12-33/h2-10,15-17H,11-14H2,1H3/b27-17+
InChIKeySNKKUJVKDWUTCP-WPWMEQJKSA-N
MW505.53 g/mol
LogP3.75
Rot. Bonds3

About (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one

(2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one (PubChem CID 176732766) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one
PubChem CID176732766
Molecular FormulaC29H23N5O4
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name(2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2cc(-c3cccnn3)c3cc(C(=O)N4CCOCC4)ccc3n2)C(=O)c2ccccc21
InChIInChI=1S/C29H23N5O4/c1-18(35)34-26-7-3-2-5-21(26)28(36)27(34)17-20-16-23(25-6-4-10-30-32-25)22-15-19(8-9-24(22)31-20)29(37)33-11-13-38-14-12-33/h2-10,15-17H,11-14H2,1H3/b27-17+
InChIKeySNKKUJVKDWUTCP-WPWMEQJKSA-N
XLogP3.75
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
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 (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one?
The IUPAC name of (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one (CID 176732766) is (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one.
What is the SMILES notation for (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one?
The canonical SMILES for (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one is CC(=O)N1/C(=C/c2cc(-c3cccnn3)c3cc(C(=O)N4CCOCC4)ccc3n2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one?
The InChIKey is SNKKUJVKDWUTCP-WPWMEQJKSA-N. The full InChI is InChI=1S/C29H23N5O4/c1-18(35)34-26-7-3-2-5-21(26)28(36)27(34)17-20-16-23(25-6-4-10-30-32-25)22-15-19(8-9-24(22)31-20)29(37)33-11-13-38-14-12-33/h2-10,15-17H,11-14H2,1H3/b27-17+.
What are the key properties of (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one?
(2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one has a molecular weight of 505.53 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyridazin-3-ylquinolin-2-yl]methylidene]indol-3-one is sourced from PubChem (CID 176732766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).