2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol

C26H30N6O — CID 135268148

About 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol

2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol (PubChem CID 135268148) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol
• PubChem CID: 135268148
• Molecular Formula: C26H30N6O
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.25
• IUPAC Name: 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol
• SMILES: CC(CO)c1cnc(N2CCN(c3nnc(CC4C=CC=CC4)c4ccccc34)CC2)cn1
• InChI: InChI=1S/C26H30N6O/c1-19(18-33)24-16-28-25(17-27-24)31-11-13-32(14-12-31)26-22-10-6-5-9-21(22)23(29-30-26)15-20-7-3-2-4-8-20/h2-7,9-10,16-17,19-20,33H,8,11-15,18H2,1H3
• InChIKey: AJRNUYVBPHYKPN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol?

The IUPAC name of 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol (CID 135268148) is 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol.

What is the SMILES notation for 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol?

The canonical SMILES for 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol is CC(CO)c1cnc(N2CCN(c3nnc(CC4C=CC=CC4)c4ccccc34)CC2)cn1.

What is the InChIKey of 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol?

The InChIKey is AJRNUYVBPHYKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-19(18-33)24-16-28-25(17-27-24)31-11-13-32(14-12-31)26-22-10-6-5-9-21(22)23(29-30-26)15-20-7-3-2-4-8-20/h2-7,9-10,16-17,19-20,33H,8,11-15,18H2,1H3.

What are the key properties of 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol?

2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol has a molecular weight of 442.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-(cyclohexa-2,4-dien-1-ylmethyl)phthalazin-1-yl]piperazin-1-yl]pyrazin-2-yl]propan-1-ol is sourced from PubChem (CID 135268148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).