3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C22H19ClN6O4 — CID 174171684

IUPAC3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILES[H]/N=C/C(=N\[H])c1oc2c([C@@H](C)Nc3ccc(Cl)nc3-c3noc(=O)[nH]3)cc(C)cc2c(=O)c1C
InChIInChI=1S/C22H19ClN6O4/c1-9-6-12(20-13(7-9)18(30)10(2)19(32-20)14(25)8-24)11(3)26-15-4-5-16(23)27-17(15)21-28-22(31)33-29-21/h4-8,11,24-26H,1-3H3,(H,28,29,31)/b24-8+,25-14+/t11-/m1/s1
InChIKeyFHMNNKBMKJXVQX-ZJVMCVAISA-N
MW466.89 g/mol
LogP3.99
Rot. Bonds6

About 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 174171684) has the molecular formula C22H19ClN6O4 and a molecular weight of 466.89 g/mol. Its IUPAC name is 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID174171684
Molecular FormulaC22H19ClN6O4
Molecular Weight466.89 g/mol
Exact Mass466.12
IUPAC Name3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILES[H]/N=C/C(=N\[H])c1oc2c([C@@H](C)Nc3ccc(Cl)nc3-c3noc(=O)[nH]3)cc(C)cc2c(=O)c1C
InChIInChI=1S/C22H19ClN6O4/c1-9-6-12(20-13(7-9)18(30)10(2)19(32-20)14(25)8-24)11(3)26-15-4-5-16(23)27-17(15)21-28-22(31)33-29-21/h4-8,11,24-26H,1-3H3,(H,28,29,31)/b24-8+,25-14+/t11-/m1/s1
InChIKeyFHMNNKBMKJXVQX-ZJVMCVAISA-N
XLogP3.99
TPSA161.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 174171684) is 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is [H]/N=C/C(=N\[H])c1oc2c([C@@H](C)Nc3ccc(Cl)nc3-c3noc(=O)[nH]3)cc(C)cc2c(=O)c1C.
What is the InChIKey of 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is FHMNNKBMKJXVQX-ZJVMCVAISA-N. The full InChI is InChI=1S/C22H19ClN6O4/c1-9-6-12(20-13(7-9)18(30)10(2)19(32-20)14(25)8-24)11(3)26-15-4-5-16(23)27-17(15)21-28-22(31)33-29-21/h4-8,11,24-26H,1-3H3,(H,28,29,31)/b24-8+,25-14+/t11-/m1/s1.
What are the key properties of 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 466.89 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-[[(1R)-1-[2-(2-iminoethanimidoyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 174171684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).