methyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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

C29H26ClFN10O3 — CID 155579776

IUPACmethyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1
InChIInChI=1S/C29H26ClFN10O3/c1-43-28(42)23-22(30)21-25(36-29(32)41-26(21)35-24(37-41)19-4-2-3-7-33-19)40(23)14-11-38-9-12-39(13-10-38)20-16-17(5-6-18(20)31)27-34-8-15-44-27/h2-8,15-16H,9-14H2,1H3,(H2,32,36)
InChIKeyAOEQGTZSDXFDEA-UHFFFAOYSA-N
MW617.05 g/mol
LogP3.78
Rot. Bonds7

About methyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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 155579776) has the molecular formula C29H26ClFN10O3 and a molecular weight of 617.05 g/mol. Its IUPAC name is methyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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 CID155579776
Molecular FormulaC29H26ClFN10O3
Molecular Weight617.05 g/mol
Exact Mass616.19
IUPAC Namemethyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1
InChIInChI=1S/C29H26ClFN10O3/c1-43-28(42)23-22(30)21-25(36-29(32)41-26(21)35-24(37-41)19-4-2-3-7-33-19)40(23)14-11-38-9-12-39(13-10-38)20-16-17(5-6-18(20)31)27-34-8-15-44-27/h2-8,15-16H,9-14H2,1H3,(H2,32,36)
InChIKeyAOEQGTZSDXFDEA-UHFFFAOYSA-N
XLogP3.78
TPSA145.73 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.05
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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 155579776) is methyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1.
What is the InChIKey of methyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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 AOEQGTZSDXFDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN10O3/c1-43-28(42)23-22(30)21-25(36-29(32)41-26(21)35-24(37-41)19-4-2-3-7-33-19)40(23)14-11-38-9-12-39(13-10-38)20-16-17(5-6-18(20)31)27-34-8-15-44-27/h2-8,15-16H,9-14H2,1H3,(H2,32,36).
What are the key properties of methyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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 617.05 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-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 155579776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).