8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate

C25H26ClN3O5 — CID 159359387

IUPAC8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate
SMILESCC(C)C[C@H](N)COc1ccc2c(c1)oc(=O)c1cnccc12.COC(=O)c1cnccc1Cl
InChIInChI=1S/C18H20N2O3.C7H6ClNO2/c1-11(2)7-12(19)10-22-13-3-4-15-14-5-6-20-9-16(14)18(21)23-17(15)8-13;1-11-7(10)5-4-9-3-2-6(5)8/h3-6,8-9,11-12H,7,10,19H2,1-2H3;2-4H,1H3/t12-;/m0./s1
InChIKeyLIILIOMSECTBIV-YDALLXLXSA-N
MW483.95 g/mol
LogP4.61
Rot. Bonds6

About 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate

8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate (PubChem CID 159359387) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate
PubChem CID159359387
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate
SMILESCC(C)C[C@H](N)COc1ccc2c(c1)oc(=O)c1cnccc12.COC(=O)c1cnccc1Cl
InChIInChI=1S/C18H20N2O3.C7H6ClNO2/c1-11(2)7-12(19)10-22-13-3-4-15-14-5-6-20-9-16(14)18(21)23-17(15)8-13;1-11-7(10)5-4-9-3-2-6(5)8/h3-6,8-9,11-12H,7,10,19H2,1-2H3;2-4H,1H3/t12-;/m0./s1
InChIKeyLIILIOMSECTBIV-YDALLXLXSA-N
XLogP4.61
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate?
The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate (CID 159359387) is 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate.
What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate?
The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate is CC(C)C[C@H](N)COc1ccc2c(c1)oc(=O)c1cnccc12.COC(=O)c1cnccc1Cl.
What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate?
The InChIKey is LIILIOMSECTBIV-YDALLXLXSA-N. The full InChI is InChI=1S/C18H20N2O3.C7H6ClNO2/c1-11(2)7-12(19)10-22-13-3-4-15-14-5-6-20-9-16(14)18(21)23-17(15)8-13;1-11-7(10)5-4-9-3-2-6(5)8/h3-6,8-9,11-12H,7,10,19H2,1-2H3;2-4H,1H3/t12-;/m0./s1.
What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate?
8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate has a molecular weight of 483.95 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-4-methylpentoxy]chromeno[3,4-c]pyridin-5-one;methyl 4-chloropyridine-3-carboxylate is sourced from PubChem (CID 159359387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).