2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

C22H26N4O3 — CID 53165268

About 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165268) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
• PubChem CID: 53165268
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
• SMILES: COc1cccc(/C=C/C(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)c1
• InChI: InChI=1S/C22H26N4O3/c1-29-18-5-2-4-16(14-18)6-7-21(27)25-12-8-17(9-13-25)19-15-20-22(28)23-10-3-11-26(20)24-19/h2,4-7,14-15,17H,3,8-13H2,1H3,(H,23,28)/b7-6+
• InChIKey: NPDFYOIMQQWUQK-VOTSOKGWSA-N
• XLogP: 2.44
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?

The IUPAC name of 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165268) is 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

What is the SMILES notation for 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?

The canonical SMILES for 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is COc1cccc(/C=C/C(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)c1.

What is the InChIKey of 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?

The InChIKey is NPDFYOIMQQWUQK-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-29-18-5-2-4-16(14-18)6-7-21(27)25-12-8-17(9-13-25)19-15-20-22(28)23-10-3-11-26(20)24-19/h2,4-7,14-15,17H,3,8-13H2,1H3,(H,23,28)/b7-6+.

What are the key properties of 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?

2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).