3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C24H22ClN7O3 — CID 169253809

IUPAC3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2c(c1)c(=O)n1c3c2cnn3C(C)CC1
InChIInChI=1S/C24H22ClN7O3/c1-11-8-14(13(3)27-17-4-5-18(25)28-20(17)21-29-24(34)35-30-21)19-15(9-11)23(33)31-7-6-12(2)32-22(31)16(19)10-26-32/h4-5,8-10,12-13,27H,6-7H2,1-3H3,(H,29,30,34)
InChIKeyUOADZJBUBLAMEO-UHFFFAOYSA-N
MW491.94 g/mol
LogP4.19
Rot. Bonds4

About 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169253809) has the molecular formula C24H22ClN7O3 and a molecular weight of 491.94 g/mol. Its IUPAC name is 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID169253809
Molecular FormulaC24H22ClN7O3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC Name3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2c(c1)c(=O)n1c3c2cnn3C(C)CC1
InChIInChI=1S/C24H22ClN7O3/c1-11-8-14(13(3)27-17-4-5-18(25)28-20(17)21-29-24(34)35-30-21)19-15(9-11)23(33)31-7-6-12(2)32-22(31)16(19)10-26-32/h4-5,8-10,12-13,27H,6-7H2,1-3H3,(H,29,30,34)
InChIKeyUOADZJBUBLAMEO-UHFFFAOYSA-N
XLogP4.19
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 169253809) is 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2c(c1)c(=O)n1c3c2cnn3C(C)CC1.
What is the InChIKey of 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is UOADZJBUBLAMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O3/c1-11-8-14(13(3)27-17-4-5-18(25)28-20(17)21-29-24(34)35-30-21)19-15(9-11)23(33)31-7-6-12(2)32-22(31)16(19)10-26-32/h4-5,8-10,12-13,27H,6-7H2,1-3H3,(H,29,30,34).
What are the key properties of 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 491.94 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-[1-(5,12-dimethyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169253809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).