7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide

C27H37ClN6O2 — CID 177230435

About 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide

7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide (PubChem CID 177230435) has the molecular formula C27H37ClN6O2 and a molecular weight of 513.09 g/mol. Its IUPAC name is 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 177230435
• Molecular Formula: C27H37ClN6O2
• Molecular Weight: 513.09 g/mol
• Exact Mass: 512.27
• IUPAC Name: 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
• SMILES: NCCCCCCCN1CCCC1/C=C/C(=O)N1CCn2c(C(=O)Nc3ccccc3Cl)cnc2C1
• InChI: InChI=1S/C27H37ClN6O2/c28-22-10-4-5-11-23(22)31-27(36)24-19-30-25-20-33(17-18-34(24)25)26(35)13-12-21-9-8-16-32(21)15-7-3-1-2-6-14-29/h4-5,10-13,19,21H,1-3,6-9,14-18,20,29H2,(H,31,36)/b13-12+
• InChIKey: JYUOMQKSRBBTQN-OUKQBFOZSA-N
• XLogP: 4.06
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.09
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide?

The IUPAC name of 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide (CID 177230435) is 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide.

What is the SMILES notation for 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide?

The canonical SMILES for 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide is NCCCCCCCN1CCCC1/C=C/C(=O)N1CCn2c(C(=O)Nc3ccccc3Cl)cnc2C1.

What is the InChIKey of 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is JYUOMQKSRBBTQN-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H37ClN6O2/c28-22-10-4-5-11-23(22)31-27(36)24-19-30-25-20-33(17-18-34(24)25)26(35)13-12-21-9-8-16-32(21)15-7-3-1-2-6-14-29/h4-5,10-13,19,21H,1-3,6-9,14-18,20,29H2,(H,31,36)/b13-12+.

What are the key properties of 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide?

7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 513.09 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 177230435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).