1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one

C32H40N4O3 — CID 142811221

About 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one

1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one (PubChem CID 142811221) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one
• PubChem CID: 142811221
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one
• SMILES: CCCC(=O)N1CCCc2cc3c(cc21)OCC1C3=NOC1CN1CCN(C/C(C)=C/c2ccccc2)CC1
• InChI: InChI=1S/C32H40N4O3/c1-3-8-31(37)36-12-7-11-25-18-26-29(19-28(25)36)38-22-27-30(39-33-32(26)27)21-35-15-13-34(14-16-35)20-23(2)17-24-9-5-4-6-10-24/h4-6,9-10,17-19,27,30H,3,7-8,11-16,20-22H2,1-2H3/b23-17+
• InChIKey: JWRNLYGVEIDHHX-HAVVHWLPSA-N
• XLogP: 4.60
• TPSA: 57.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one?

The IUPAC name of 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one (CID 142811221) is 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one.

What is the SMILES notation for 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one?

The canonical SMILES for 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one is CCCC(=O)N1CCCc2cc3c(cc21)OCC1C3=NOC1CN1CCN(C/C(C)=C/c2ccccc2)CC1.

What is the InChIKey of 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one?

The InChIKey is JWRNLYGVEIDHHX-HAVVHWLPSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-3-8-31(37)36-12-7-11-25-18-26-29(19-28(25)36)38-22-27-30(39-33-32(26)27)21-35-15-13-34(14-16-35)20-23(2)17-24-9-5-4-6-10-24/h4-6,9-10,17-19,27,30H,3,7-8,11-16,20-22H2,1-2H3/b23-17+.

What are the key properties of 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one?

1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one has a molecular weight of 528.70 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one is sourced from PubChem (CID 142811221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).