[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone

C26H30N4O2 — CID 123856894

IUPAC[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone
SMILESO=C(c1cc(CC2N=NCc3ccccc32)cc2c1OCC2)N1CCN(CC2CC2)CC1
InChIInChI=1S/C26H30N4O2/c31-26(30-10-8-29(9-11-30)17-18-5-6-18)23-14-19(13-20-7-12-32-25(20)23)15-24-22-4-2-1-3-21(22)16-27-28-24/h1-4,13-14,18,24H,5-12,15-17H2
InChIKeyIUDIGAWITQFOBX-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.04
Rot. Bonds5

About [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone

[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone (PubChem CID 123856894) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone
PubChem CID123856894
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone
SMILESO=C(c1cc(CC2N=NCc3ccccc32)cc2c1OCC2)N1CCN(CC2CC2)CC1
InChIInChI=1S/C26H30N4O2/c31-26(30-10-8-29(9-11-30)17-18-5-6-18)23-14-19(13-20-7-12-32-25(20)23)15-24-22-4-2-1-3-21(22)16-27-28-24/h1-4,13-14,18,24H,5-12,15-17H2
InChIKeyIUDIGAWITQFOBX-UHFFFAOYSA-N
XLogP4.04
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone?
The IUPAC name of [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone (CID 123856894) is [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone?
The canonical SMILES for [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone is O=C(c1cc(CC2N=NCc3ccccc32)cc2c1OCC2)N1CCN(CC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone?
The InChIKey is IUDIGAWITQFOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c31-26(30-10-8-29(9-11-30)17-18-5-6-18)23-14-19(13-20-7-12-32-25(20)23)15-24-22-4-2-1-3-21(22)16-27-28-24/h1-4,13-14,18,24H,5-12,15-17H2.
What are the key properties of [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone?
[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone has a molecular weight of 430.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone is sourced from PubChem (CID 123856894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).