5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione

C32H30Cl2N4O4 — CID 166347526

About 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione

5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 166347526) has the molecular formula C32H30Cl2N4O4 and a molecular weight of 605.52 g/mol. Its IUPAC name is 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 166347526
• Molecular Formula: C32H30Cl2N4O4
• Molecular Weight: 605.52 g/mol
• Exact Mass: 604.16
• IUPAC Name: 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: Cn1cc(C(O)C2CCN(C(=O)c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)c(Cl)c3)CC4)CC2)c(=O)n(C)c1=O
• InChI: InChI=1S/C32H30Cl2N4O4/c1-36-17-23(30(40)37(2)32(36)42)29(39)19-11-13-38(14-12-19)31(41)27-21-5-3-4-6-26(21)35-28-20(8-9-22(27)28)15-18-7-10-24(33)25(34)16-18/h3-7,10,15-17,19,29,39H,8-9,11-14H2,1-2H3/b20-15-
• InChIKey: MJKDYMQQPDMBJX-HKWRFOASSA-N
• XLogP: 5.01
• TPSA: 97.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 166347526) is 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(C(O)C2CCN(C(=O)c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)c(Cl)c3)CC4)CC2)c(=O)n(C)c1=O.

What is the InChIKey of 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is MJKDYMQQPDMBJX-HKWRFOASSA-N. The full InChI is InChI=1S/C32H30Cl2N4O4/c1-36-17-23(30(40)37(2)32(36)42)29(39)19-11-13-38(14-12-19)31(41)27-21-5-3-4-6-26(21)35-28-20(8-9-22(27)28)15-18-7-10-24(33)25(34)16-18/h3-7,10,15-17,19,29,39H,8-9,11-14H2,1-2H3/b20-15-.

What are the key properties of 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione?

5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 605.52 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]-hydroxymethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 166347526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).