methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate

C25H18ClN5O3 — CID 3553956

IUPACmethyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate
SMILESCOC(=O)c1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2cccnc2)n2ncnc2N3)cc1
InChIInChI=1S/C25H18ClN5O3/c1-33-24(32)15-6-4-14(5-7-15)23-20-21(18-11-17(26)8-9-19(18)34-23)30-25-28-13-29-31(25)22(20)16-3-2-10-27-12-16/h2-13,22-23H,1H3,(H,28,29,30)
InChIKeyFFGPKQYCWDKMLY-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.67
Rot. Bonds3

About methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate

methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate (PubChem CID 3553956) has the molecular formula C25H18ClN5O3 and a molecular weight of 471.90 g/mol. Its IUPAC name is methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate
PubChem CID3553956
Molecular FormulaC25H18ClN5O3
Molecular Weight471.90 g/mol
Exact Mass471.11
IUPAC Namemethyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate
SMILESCOC(=O)c1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2cccnc2)n2ncnc2N3)cc1
InChIInChI=1S/C25H18ClN5O3/c1-33-24(32)15-6-4-14(5-7-15)23-20-21(18-11-17(26)8-9-19(18)34-23)30-25-28-13-29-31(25)22(20)16-3-2-10-27-12-16/h2-13,22-23H,1H3,(H,28,29,30)
InChIKeyFFGPKQYCWDKMLY-UHFFFAOYSA-N
XLogP4.67
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate?
The IUPAC name of methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate (CID 3553956) is methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate.
What is the SMILES notation for methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate?
The canonical SMILES for methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate is COC(=O)c1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2cccnc2)n2ncnc2N3)cc1.
What is the InChIKey of methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate?
The InChIKey is FFGPKQYCWDKMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O3/c1-33-24(32)15-6-4-14(5-7-15)23-20-21(18-11-17(26)8-9-19(18)34-23)30-25-28-13-29-31(25)22(20)16-3-2-10-27-12-16/h2-13,22-23H,1H3,(H,28,29,30).
What are the key properties of methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate?
methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate has a molecular weight of 471.90 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate is sourced from PubChem (CID 3553956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).