1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane

C62H82N10O4 — CID 161460214

About 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane

1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane (PubChem CID 161460214) has the molecular formula C62H82N10O4 and a molecular weight of 1031.40 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane.

Molecular Properties

• Compound Name: 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane
• PubChem CID: 161460214
• Molecular Formula: C62H82N10O4
• Molecular Weight: 1031.40 g/mol
• Exact Mass: 1030.65
• IUPAC Name: 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane
• SMILES: C/C(=C\c1ccccc1)CN1CCC(Nc2nccn(CCCN)c2=O)CC1.C/C(=C\c1ccccc1)CN1CCC(Nc2nccn(CCCNCc3ccccc3)c2=O)CC1.C1CCOC1.O=Cc1ccccc1
• InChI: InChI=1S/C29H37N5O.C22H31N5O.C7H6O.C4H8O/c1-24(21-25-9-4-2-5-10-25)23-33-18-13-27(14-19-33)32-28-29(35)34(20-16-31-28)17-8-15-30-22-26-11-6-3-7-12-26;1-18(16-19-6-3-2-4-7-19)17-26-13-8-20(9-14-26)25-21-22(28)27(12-5-10-23)15-11-24-21;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1/h2-7,9-12,16,20-21,27,30H,8,13-15,17-19,22-23H2,1H3,(H,31,32);2-4,6-7,11,15-16,20H,5,8-10,12-14,17,23H2,1H3,(H,24,25);1-6H;1-4H2/b24-21+;18-16+
• InChIKey: WBRUHISOFPBZHP-APTQUMATSA-N
• XLogP: 9.27
• TPSA: 164.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.40
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane?

The IUPAC name of 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane (CID 161460214) is 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane.

What is the SMILES notation for 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane?

The canonical SMILES for 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane is C/C(=C\c1ccccc1)CN1CCC(Nc2nccn(CCCN)c2=O)CC1.C/C(=C\c1ccccc1)CN1CCC(Nc2nccn(CCCNCc3ccccc3)c2=O)CC1.C1CCOC1.O=Cc1ccccc1.

What is the InChIKey of 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane?

The InChIKey is WBRUHISOFPBZHP-APTQUMATSA-N. The full InChI is InChI=1S/C29H37N5O.C22H31N5O.C7H6O.C4H8O/c1-24(21-25-9-4-2-5-10-25)23-33-18-13-27(14-19-33)32-28-29(35)34(20-16-31-28)17-8-15-30-22-26-11-6-3-7-12-26;1-18(16-19-6-3-2-4-7-19)17-26-13-8-20(9-14-26)25-21-22(28)27(12-5-10-23)15-11-24-21;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1/h2-7,9-12,16,20-21,27,30H,8,13-15,17-19,22-23H2,1H3,(H,31,32);2-4,6-7,11,15-16,20H,5,8-10,12-14,17,23H2,1H3,(H,24,25);1-6H;1-4H2/b24-21+;18-16+;;.

What are the key properties of 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane?

1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane has a molecular weight of 1031.40 g/mol, XLogP of 9.27, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane is sourced from PubChem (CID 161460214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).