(2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one

C29H23N5O4 — CID 176510435

About (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one

(2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one (PubChem CID 176510435) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one.

Molecular Properties

• Compound Name: (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one
• PubChem CID: 176510435
• Molecular Formula: C29H23N5O4
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one
• SMILES: CC(=O)N1/C(=C\c2cc(-c3cncnc3)c3cc(C(=O)N4CCOCC4)ccc3n2)C(=O)c2ccccc21
• InChI: InChI=1S/C29H23N5O4/c1-18(35)34-26-5-3-2-4-22(26)28(36)27(34)14-21-13-23(20-15-30-17-31-16-20)24-12-19(6-7-25(24)32-21)29(37)33-8-10-38-11-9-33/h2-7,12-17H,8-11H2,1H3/b27-14-
• InChIKey: QDVSGUICYFBREB-VYYCAZPPSA-N
• XLogP: 3.75
• TPSA: 105.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one?

The IUPAC name of (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one (CID 176510435) is (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one.

What is the SMILES notation for (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one?

The canonical SMILES for (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one is CC(=O)N1/C(=C\c2cc(-c3cncnc3)c3cc(C(=O)N4CCOCC4)ccc3n2)C(=O)c2ccccc21.

What is the InChIKey of (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one?

The InChIKey is QDVSGUICYFBREB-VYYCAZPPSA-N. The full InChI is InChI=1S/C29H23N5O4/c1-18(35)34-26-5-3-2-4-22(26)28(36)27(34)14-21-13-23(20-15-30-17-31-16-20)24-12-19(6-7-25(24)32-21)29(37)33-8-10-38-11-9-33/h2-7,12-17H,8-11H2,1H3/b27-14-.

What are the key properties of (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one?

(2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-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 (2Z)-1-acetyl-2-[[6-(morpholine-4-carbonyl)-4-pyrimidin-5-ylquinolin-2-yl]methylidene]indol-3-one is sourced from PubChem (CID 176510435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).