3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one

C23H20ClN7O2 — CID 169254075

IUPAC3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2nnco2)c2c(c1)c(=O)n1c3c2cnn3CCC1
InChIInChI=1S/C23H20ClN7O2/c1-12-8-14(13(2)27-17-4-5-18(24)28-20(17)21-29-25-11-33-21)19-15(9-12)23(32)30-6-3-7-31-22(30)16(19)10-26-31/h4-5,8-11,13,27H,3,6-7H2,1-2H3
InChIKeyVEZYAQRHIGBBOG-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.33
Rot. Bonds4

About 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one

3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one (PubChem CID 169254075) has the molecular formula C23H20ClN7O2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one.

Molecular Properties

Compound Name3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one
PubChem CID169254075
Molecular FormulaC23H20ClN7O2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2nnco2)c2c(c1)c(=O)n1c3c2cnn3CCC1
InChIInChI=1S/C23H20ClN7O2/c1-12-8-14(13(2)27-17-4-5-18(24)28-20(17)21-29-25-11-33-21)19-15(9-12)23(32)30-6-3-7-31-22(30)16(19)10-26-31/h4-5,8-11,13,27H,3,6-7H2,1-2H3
InChIKeyVEZYAQRHIGBBOG-UHFFFAOYSA-N
XLogP4.33
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one?
The IUPAC name of 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one (CID 169254075) is 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one.
What is the SMILES notation for 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one?
The canonical SMILES for 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2nnco2)c2c(c1)c(=O)n1c3c2cnn3CCC1.
What is the InChIKey of 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one?
The InChIKey is VEZYAQRHIGBBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2/c1-12-8-14(13(2)27-17-4-5-18(24)28-20(17)21-29-25-11-33-21)19-15(9-12)23(32)30-6-3-7-31-22(30)16(19)10-26-31/h4-5,8-11,13,27H,3,6-7H2,1-2H3.
What are the key properties of 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one?
3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one has a molecular weight of 461.91 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-5-methyl-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-8-one is sourced from PubChem (CID 169254075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).