(3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one

C32H40N6O2 — CID 143397284

About (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one

(3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one (PubChem CID 143397284) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one.

Molecular Properties

• Compound Name: (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one
• PubChem CID: 143397284
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one
• SMILES: C=C(/C=C\C=C/C(C)Oc1ccccc1)C(=O)N1CCN(Cc2nc(NCCCNC)c3ccccc3n2)CC1
• InChI: InChI=1S/C32H40N6O2/c1-25(12-7-8-13-26(2)40-27-14-5-4-6-15-27)32(39)38-22-20-37(21-23-38)24-30-35-29-17-10-9-16-28(29)31(36-30)34-19-11-18-33-3/h4-10,12-17,26,33H,1,11,18-24H2,2-3H3,(H,34,35,36)/b12-7-,13-8-
• InChIKey: ZOWBRHWIBNQJTJ-AJDRMPRJSA-N
• XLogP: 4.43
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one?

The IUPAC name of (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one (CID 143397284) is (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one.

What is the SMILES notation for (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one?

The canonical SMILES for (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one is C=C(/C=C\C=C/C(C)Oc1ccccc1)C(=O)N1CCN(Cc2nc(NCCCNC)c3ccccc3n2)CC1.

What is the InChIKey of (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one?

The InChIKey is ZOWBRHWIBNQJTJ-AJDRMPRJSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-25(12-7-8-13-26(2)40-27-14-5-4-6-15-27)32(39)38-22-20-37(21-23-38)24-30-35-29-17-10-9-16-28(29)31(36-30)34-19-11-18-33-3/h4-10,12-17,26,33H,1,11,18-24H2,2-3H3,(H,34,35,36)/b12-7-,13-8-.

What are the key properties of (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one?

(3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one has a molecular weight of 540.71 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z)-1-[4-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-methylidene-7-phenoxyocta-3,5-dien-1-one is sourced from PubChem (CID 143397284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).