methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C31H33FN10O3 — CID 155579888

IUPACmethyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESC=C/N=C(\OC)c1ccc(F)c(N2CCN(CCn3c(C(=O)OC)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c1
InChIInChI=1S/C31H33FN10O3/c1-5-34-29(44-3)20-9-10-21(32)23(18-20)40-15-12-39(13-16-40)14-17-41-25(30(43)45-4)19(2)24-27(41)37-31(33)42-28(24)36-26(38-42)22-8-6-7-11-35-22/h5-11,18H,1,12-17H2,2-4H3,(H2,33,37)/b34-29-
InChIKeyVXDPATSBCZEBPA-BNIPGBBVSA-N
MW612.67 g/mol
LogP3.32
Rot. Bonds8

About methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 155579888) has the molecular formula C31H33FN10O3 and a molecular weight of 612.67 g/mol. Its IUPAC name is methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID155579888
Molecular FormulaC31H33FN10O3
Molecular Weight612.67 g/mol
Exact Mass612.27
IUPAC Namemethyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESC=C/N=C(\OC)c1ccc(F)c(N2CCN(CCn3c(C(=O)OC)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c1
InChIInChI=1S/C31H33FN10O3/c1-5-34-29(44-3)20-9-10-21(32)23(18-20)40-15-12-39(13-16-40)14-17-41-25(30(43)45-4)19(2)24-27(41)37-31(33)42-28(24)36-26(38-42)22-8-6-7-11-35-22/h5-11,18H,1,12-17H2,2-4H3,(H2,33,37)/b34-29-
InChIKeyVXDPATSBCZEBPA-BNIPGBBVSA-N
XLogP3.32
TPSA141.29 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 155579888) is methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is C=C/N=C(\OC)c1ccc(F)c(N2CCN(CCn3c(C(=O)OC)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c1.
What is the InChIKey of methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is VXDPATSBCZEBPA-BNIPGBBVSA-N. The full InChI is InChI=1S/C31H33FN10O3/c1-5-34-29(44-3)20-9-10-21(32)23(18-20)40-15-12-39(13-16-40)14-17-41-25(30(43)45-4)19(2)24-27(41)37-31(33)42-28(24)36-26(38-42)22-8-6-7-11-35-22/h5-11,18H,1,12-17H2,2-4H3,(H2,33,37)/b34-29-.
What are the key properties of methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 612.67 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-10-[2-[4-[5-(N-ethenyl-C-methoxycarbonimidoyl)-2-fluorophenyl]piperazin-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 155579888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).