methyl 7-amino-10-[2-[4-(4-cyano-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

C28H27FN10O2 — CID 155579742

IUPACmethyl 7-amino-10-[2-[4-(4-cyano-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
SMILESCOC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C28H27FN10O2/c1-17-22-25(34-28(31)39-26(22)33-24(35-39)20-5-3-4-8-32-20)38(23(17)27(40)41-2)14-11-36-9-12-37(13-10-36)21-7-6-18(16-30)15-19(21)29/h3-8,15H,9-14H2,1-2H3,(H2,31,34)
InChIKeyXDADCCFCMCWDQF-UHFFFAOYSA-N
MW554.59 g/mol
LogP2.65
Rot. Bonds6

About methyl 7-amino-10-[2-[4-(4-cyano-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-(4-cyano-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 155579742) has the molecular formula C28H27FN10O2 and a molecular weight of 554.59 g/mol. Its IUPAC name is methyl 7-amino-10-[2-[4-(4-cyano-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-(4-cyano-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 CID155579742
Molecular FormulaC28H27FN10O2
Molecular Weight554.59 g/mol
Exact Mass554.23
IUPAC Namemethyl 7-amino-10-[2-[4-(4-cyano-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
SMILESCOC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C28H27FN10O2/c1-17-22-25(34-28(31)39-26(22)33-24(35-39)20-5-3-4-8-32-20)38(23(17)27(40)41-2)14-11-36-9-12-37(13-10-36)21-7-6-18(16-30)15-19(21)29/h3-8,15H,9-14H2,1-2H3,(H2,31,34)
InChIKeyXDADCCFCMCWDQF-UHFFFAOYSA-N
XLogP2.65
TPSA143.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 7-amino-10-[2-[4-(4-cyano-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-(4-cyano-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-(4-cyano-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 155579742) is methyl 7-amino-10-[2-[4-(4-cyano-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-(4-cyano-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-(4-cyano-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 COC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of methyl 7-amino-10-[2-[4-(4-cyano-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 XDADCCFCMCWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN10O2/c1-17-22-25(34-28(31)39-26(22)33-24(35-39)20-5-3-4-8-32-20)38(23(17)27(40)41-2)14-11-36-9-12-37(13-10-36)21-7-6-18(16-30)15-19(21)29/h3-8,15H,9-14H2,1-2H3,(H2,31,34).
What are the key properties of methyl 7-amino-10-[2-[4-(4-cyano-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-(4-cyano-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 554.59 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-10-[2-[4-(4-cyano-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 155579742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).