3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

C26H28ClN3O4 — CID 156876652

IUPAC3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC4(CC3)CC4)c(C)c(=O)c2c1
InChIInChI=1S/C26H28ClN3O4/c1-14-12-17(16(3)28-19-4-5-20(27)29-21(19)25(32)33)23-18(13-14)22(31)15(2)24(34-23)30-10-8-26(6-7-26)9-11-30/h4-5,12-13,16,28H,6-11H2,1-3H3,(H,32,33)
InChIKeyUHFSIEPPGDXQRN-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.71
Rot. Bonds5

About 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (PubChem CID 156876652) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
PubChem CID156876652
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC4(CC3)CC4)c(C)c(=O)c2c1
InChIInChI=1S/C26H28ClN3O4/c1-14-12-17(16(3)28-19-4-5-20(27)29-21(19)25(32)33)23-18(13-14)22(31)15(2)24(34-23)30-10-8-26(6-7-26)9-11-30/h4-5,12-13,16,28H,6-11H2,1-3H3,(H,32,33)
InChIKeyUHFSIEPPGDXQRN-UHFFFAOYSA-N
XLogP5.71
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (CID 156876652) is 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC4(CC3)CC4)c(C)c(=O)c2c1.
What is the InChIKey of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The InChIKey is UHFSIEPPGDXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-14-12-17(16(3)28-19-4-5-20(27)29-21(19)25(32)33)23-18(13-14)22(31)15(2)24(34-23)30-10-8-26(6-7-26)9-11-30/h4-5,12-13,16,28H,6-11H2,1-3H3,(H,32,33).
What are the key properties of 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 481.98 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 156876652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).