3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one

C45H58N8O2 — CID 177362431

About 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one

3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one (PubChem CID 177362431) has the molecular formula C45H58N8O2 and a molecular weight of 743.01 g/mol. Its IUPAC name is 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one
• PubChem CID: 177362431
• Molecular Formula: C45H58N8O2
• Molecular Weight: 743.01 g/mol
• Exact Mass: 742.47
• IUPAC Name: 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one
• SMILES: C=C1CCC(c2ccc(C3CCN(CC4CCN(c5ccc(NC/N=C6/CN(c7cnc8c(c7C)NCCO8)CC/C6=C/C)cc5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C45H58N8O2/c1-4-34-19-25-53(42-27-47-45-43(32(42)3)46-20-26-55-45)29-41(34)49-30-48-38-10-12-39(13-11-38)52-23-15-33(16-24-52)28-51-21-17-36(18-22-51)35-6-8-37(9-7-35)40-14-5-31(2)50-44(40)54/h4,6-13,27,33,36,40,46,48H,2,5,14-26,28-30H2,1,3H3,(H,50,54)/b34-4-,49-41-
• InChIKey: RWIFRIYUSIDTPD-AOEHENGXSA-N
• XLogP: 7.46
• TPSA: 97.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.01
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one?

The IUPAC name of 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one (CID 177362431) is 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one.

What is the SMILES notation for 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one?

The canonical SMILES for 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one is C=C1CCC(c2ccc(C3CCN(CC4CCN(c5ccc(NC/N=C6/CN(c7cnc8c(c7C)NCCO8)CC/C6=C/C)cc5)CC4)CC3)cc2)C(=O)N1.

What is the InChIKey of 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one?

The InChIKey is RWIFRIYUSIDTPD-AOEHENGXSA-N. The full InChI is InChI=1S/C45H58N8O2/c1-4-34-19-25-53(42-27-47-45-43(32(42)3)46-20-26-55-45)29-41(34)49-30-48-38-10-12-39(13-11-38)52-23-15-33(16-24-52)28-51-21-17-36(18-22-51)35-6-8-37(9-7-35)40-14-5-31(2)50-44(40)54/h4,6-13,27,33,36,40,46,48H,2,5,14-26,28-30H2,1,3H3,(H,50,54)/b34-4-,49-41-.

What are the key properties of 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one?

3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one has a molecular weight of 743.01 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[1-[4-[[(E)-[(4Z)-4-ethylidene-1-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)piperidin-3-ylidene]amino]methylamino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one is sourced from PubChem (CID 177362431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).