methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate

C47H59N9O6 — CID 176655222

About methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate (PubChem CID 176655222) has the molecular formula C47H59N9O6 and a molecular weight of 846.05 g/mol. Its IUPAC name is methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate
• PubChem CID: 176655222
• Molecular Formula: C47H59N9O6
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.46
• IUPAC Name: methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate
• SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(Cc5ccc(C(=O)NCc6ccc(/C=C/C(=O)OC)cc6)cc5)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
• InChI: InChI=1S/C47H59N9O6/c1-4-39-45(50-36-19-27-62-28-20-36)53-46(43(52-39)44(48)58)51-37-14-15-40(41(29-37)60-2)56-21-17-38(18-22-56)55-25-23-54(24-26-55)31-34-9-12-35(13-10-34)47(59)49-30-33-7-5-32(6-8-33)11-16-42(57)61-3/h5-16,29,36,38H,4,17-28,30-31H2,1-3H3,(H2,48,58)(H,49,59)(H2,50,51,53)/b16-11+
• InChIKey: HHJWHWCKZYXDEP-LFIBNONCSA-N
• XLogP: 5.38
• TPSA: 176.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate (CID 176655222) is methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(Cc5ccc(C(=O)NCc6ccc(/C=C/C(=O)OC)cc6)cc5)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.

What is the InChIKey of methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate?

The InChIKey is HHJWHWCKZYXDEP-LFIBNONCSA-N. The full InChI is InChI=1S/C47H59N9O6/c1-4-39-45(50-36-19-27-62-28-20-36)53-46(43(52-39)44(48)58)51-37-14-15-40(41(29-37)60-2)56-21-17-38(18-22-56)55-25-23-54(24-26-55)31-34-9-12-35(13-10-34)47(59)49-30-33-7-5-32(6-8-33)11-16-42(57)61-3/h5-16,29,36,38H,4,17-28,30-31H2,1-3H3,(H2,48,58)(H,49,59)(H2,50,51,53)/b16-11+.

What are the key properties of methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate?

methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate has a molecular weight of 846.05 g/mol, XLogP of 5.38, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 176655222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).