5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen

C49H66N8O2 — CID 177362600

About 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen

5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen (PubChem CID 177362600) has the molecular formula C49H66N8O2 and a molecular weight of 799.12 g/mol. Its IUPAC name is 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen
• PubChem CID: 177362600
• Molecular Formula: C49H66N8O2
• Molecular Weight: 799.12 g/mol
• Exact Mass: 798.53
• IUPAC Name: 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen
• SMILES: C=C=C(C)C(C=C)CCC(C)=O.Cc1ccc(N2CCN(C3CCN(c4ccc(Nc5ccc6c(n5)CN(c5cnc7c(c5C)NCCO7)CC6)cc4)CC3)CC2)cc1.[H][H].[H][H]
• InChI: InChI=1S/C38H46N8O.C11H16O.2H2/c1-27-3-8-31(9-4-27)44-20-22-45(23-21-44)33-14-18-43(19-15-33)32-10-6-30(7-11-32)41-36-12-5-29-13-17-46(26-34(29)42-36)35-25-40-38-37(28(35)2)39-16-24-47-38;1-5-9(3)11(6-2)8-7-10(4)12;;/h3-12,25,33,39H,13-24,26H2,1-2H3,(H,41,42);6,11H,1-2,7-8H2,3-4H3;2*1H
• InChIKey: UVJLQAFDFXAFLW-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 89.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.12
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen?

The IUPAC name of 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen (CID 177362600) is 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen.

What is the SMILES notation for 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen?

The canonical SMILES for 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen is C=C=C(C)C(C=C)CCC(C)=O.Cc1ccc(N2CCN(C3CCN(c4ccc(Nc5ccc6c(n5)CN(c5cnc7c(c5C)NCCO7)CC6)cc4)CC3)CC2)cc1.[H][H].[H][H].

What is the InChIKey of 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen?

The InChIKey is UVJLQAFDFXAFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O.C11H16O.2H2/c1-27-3-8-31(9-4-27)44-20-22-45(23-21-44)33-14-18-43(19-15-33)32-10-6-30(7-11-32)41-36-12-5-29-13-17-46(26-34(29)42-36)35-25-40-38-37(28(35)2)39-16-24-47-38;1-5-9(3)11(6-2)8-7-10(4)12;;/h3-12,25,33,39H,13-24,26H2,1-2H3,(H,41,42);6,11H,1-2,7-8H2,3-4H3;2*1H.

What are the key properties of 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen?

5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen has a molecular weight of 799.12 g/mol, XLogP of 9.38, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-6-methylocta-6,7-dien-2-one;7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]piperidin-1-yl]phenyl]-6,8-dihydro-5H-1,7-naphthyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 177362600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).