7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride

C26H25Cl2N3O3 — CID 71829113

IUPAC7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride
SMILESCc1ccc2c(-c3cc4c(CNCc5cccnc5)cnc(C)c4o3)cc(=O)oc2c1C.Cl.Cl
InChIInChI=1S/C26H23N3O3.2ClH/c1-15-6-7-20-22(10-24(30)32-25(20)16(15)2)23-9-21-19(14-29-17(3)26(21)31-23)13-28-12-18-5-4-8-27-11-18;;/h4-11,14,28H,12-13H2,1-3H3;2*1H
InChIKeyPOQUDVAHTUJKCN-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.05
Rot. Bonds5

About 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride

7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride (PubChem CID 71829113) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride.

Molecular Properties

Compound Name7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride
PubChem CID71829113
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride
SMILESCc1ccc2c(-c3cc4c(CNCc5cccnc5)cnc(C)c4o3)cc(=O)oc2c1C.Cl.Cl
InChIInChI=1S/C26H23N3O3.2ClH/c1-15-6-7-20-22(10-24(30)32-25(20)16(15)2)23-9-21-19(14-29-17(3)26(21)31-23)13-28-12-18-5-4-8-27-11-18;;/h4-11,14,28H,12-13H2,1-3H3;2*1H
InChIKeyPOQUDVAHTUJKCN-UHFFFAOYSA-N
XLogP6.05
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride?
The IUPAC name of 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride (CID 71829113) is 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride.
What is the SMILES notation for 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride?
The canonical SMILES for 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride is Cc1ccc2c(-c3cc4c(CNCc5cccnc5)cnc(C)c4o3)cc(=O)oc2c1C.Cl.Cl.
What is the InChIKey of 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride?
The InChIKey is POQUDVAHTUJKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3.2ClH/c1-15-6-7-20-22(10-24(30)32-25(20)16(15)2)23-9-21-19(14-29-17(3)26(21)31-23)13-28-12-18-5-4-8-27-11-18;;/h4-11,14,28H,12-13H2,1-3H3;2*1H.
What are the key properties of 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride?
7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride has a molecular weight of 498.41 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[7-methyl-4-[(pyridin-3-ylmethylamino)methyl]furo[2,3-c]pyridin-2-yl]chromen-2-one;dihydrochloride is sourced from PubChem (CID 71829113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).