(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene

C30H44ClN5O2 — CID 177230279

About (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene

(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene (PubChem CID 177230279) has the molecular formula C30H44ClN5O2 and a molecular weight of 542.17 g/mol. Its IUPAC name is (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene.

Molecular Properties

• Compound Name: (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene
• PubChem CID: 177230279
• Molecular Formula: C30H44ClN5O2
• Molecular Weight: 542.17 g/mol
• Exact Mass: 541.32
• IUPAC Name: (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene
• SMILES: CC(=O)c1cnc2n1CCN(C(=O)/C=C/C1CCCN1CCCCCCCN)C2.CCc1ccccc1Cl
• InChI: InChI=1S/C22H35N5O2.C8H9Cl/c1-18(28)20-16-24-21-17-26(14-15-27(20)21)22(29)10-9-19-8-7-13-25(19)12-6-4-2-3-5-11-23;1-2-7-5-3-4-6-8(7)9/h9-10,16,19H,2-8,11-15,17,23H2,1H3;3-6H,2H2,1H3/b10-9+
• InChIKey: AWJABKGVLJHEHQ-RRABGKBLSA-N
• XLogP: 5.26
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.17
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
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 (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene?

The IUPAC name of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene (CID 177230279) is (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene.

What is the SMILES notation for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene?

The canonical SMILES for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene is CC(=O)c1cnc2n1CCN(C(=O)/C=C/C1CCCN1CCCCCCCN)C2.CCc1ccccc1Cl.

What is the InChIKey of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene?

The InChIKey is AWJABKGVLJHEHQ-RRABGKBLSA-N. The full InChI is InChI=1S/C22H35N5O2.C8H9Cl/c1-18(28)20-16-24-21-17-26(14-15-27(20)21)22(29)10-9-19-8-7-13-25(19)12-6-4-2-3-5-11-23;1-2-7-5-3-4-6-8(7)9/h9-10,16,19H,2-8,11-15,17,23H2,1H3;3-6H,2H2,1H3/b10-9+;.

What are the key properties of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene?

(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene has a molecular weight of 542.17 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene is sourced from PubChem (CID 177230279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).