3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride

C46H46Cl2N6O7 — CID 161270755

IUPAC3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride
SMILESCc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccccc12.Cc1c(C2CNC2)oc2ccccc12.Cl.Cl.O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIInChI=1S/C23H21N3O3.C12H13NO.C11H10N2O3.2ClH/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15;1-8-10-4-2-3-5-11(10)14-12(8)9-6-13-7-9;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;;/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27);2-5,9,13H,6-7H2,1H3;1,4-6H,2-3H2,(H,15,16)(H,12,13,14);2*1H/b9-6+;;4-1+;;
InChIKeyDOGXPVCDPYWMLK-QIYMYXAOSA-N
MW865.81 g/mol
LogP8.00
Rot. Bonds6

About 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride

3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride (PubChem CID 161270755) has the molecular formula C46H46Cl2N6O7 and a molecular weight of 865.81 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride
PubChem CID161270755
Molecular FormulaC46H46Cl2N6O7
Molecular Weight865.81 g/mol
Exact Mass864.28
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride
SMILESCc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccccc12.Cc1c(C2CNC2)oc2ccccc12.Cl.Cl.O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIInChI=1S/C23H21N3O3.C12H13NO.C11H10N2O3.2ClH/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15;1-8-10-4-2-3-5-11(10)14-12(8)9-6-13-7-9;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;;/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27);2-5,9,13H,6-7H2,1H3;1,4-6H,2-3H2,(H,15,16)(H,12,13,14);2*1H/b9-6+;;4-1+;;
InChIKeyDOGXPVCDPYWMLK-QIYMYXAOSA-N
XLogP8.00
TPSA179.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.81
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride (CID 161270755) is 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride is Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccccc12.Cc1c(C2CNC2)oc2ccccc12.Cl.Cl.O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride?
The InChIKey is DOGXPVCDPYWMLK-QIYMYXAOSA-N. The full InChI is InChI=1S/C23H21N3O3.C12H13NO.C11H10N2O3.2ClH/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15;1-8-10-4-2-3-5-11(10)14-12(8)9-6-13-7-9;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;;/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27);2-5,9,13H,6-7H2,1H3;1,4-6H,2-3H2,(H,15,16)(H,12,13,14);2*1H/b9-6+;;4-1+;;.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride?
3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride has a molecular weight of 865.81 g/mol, XLogP of 8.00, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 161270755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).