7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride

C26H30Cl3N5O3 — CID 68511324

IUPAC7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride
SMILESCl.Cl.Cn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@H](CNCc4cc(C#N)c5c(c4)OCCO5)C3)c21
InChIInChI=1S/C26H28ClN5O3.2ClH/c1-31-24(33)3-2-22-25(31)20(21(27)15-30-22)5-7-32-6-4-17(16-32)13-29-14-18-10-19(12-28)26-23(11-18)34-8-9-35-26;;/h2-3,10-11,15,17,29H,4-9,13-14,16H2,1H3;2*1H/t17-;;/m1../s1
InChIKeyOYJUYEDBORODNR-ZEECNFPPSA-N
MW566.92 g/mol
LogP3.73
Rot. Bonds7

About 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride

7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride (PubChem CID 68511324) has the molecular formula C26H30Cl3N5O3 and a molecular weight of 566.92 g/mol. Its IUPAC name is 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride
PubChem CID68511324
Molecular FormulaC26H30Cl3N5O3
Molecular Weight566.92 g/mol
Exact Mass565.14
IUPAC Name7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride
SMILESCl.Cl.Cn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@H](CNCc4cc(C#N)c5c(c4)OCCO5)C3)c21
InChIInChI=1S/C26H28ClN5O3.2ClH/c1-31-24(33)3-2-22-25(31)20(21(27)15-30-22)5-7-32-6-4-17(16-32)13-29-14-18-10-19(12-28)26-23(11-18)34-8-9-35-26;;/h2-3,10-11,15,17,29H,4-9,13-14,16H2,1H3;2*1H/t17-;;/m1../s1
InChIKeyOYJUYEDBORODNR-ZEECNFPPSA-N
XLogP3.73
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.92
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride?
The IUPAC name of 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride (CID 68511324) is 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride.
What is the SMILES notation for 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride?
The canonical SMILES for 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride is Cl.Cl.Cn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@H](CNCc4cc(C#N)c5c(c4)OCCO5)C3)c21.
What is the InChIKey of 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride?
The InChIKey is OYJUYEDBORODNR-ZEECNFPPSA-N. The full InChI is InChI=1S/C26H28ClN5O3.2ClH/c1-31-24(33)3-2-22-25(31)20(21(27)15-30-22)5-7-32-6-4-17(16-32)13-29-14-18-10-19(12-28)26-23(11-18)34-8-9-35-26;;/h2-3,10-11,15,17,29H,4-9,13-14,16H2,1H3;2*1H/t17-;;/m1../s1.
What are the key properties of 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride?
7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride has a molecular weight of 566.92 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile;dihydrochloride is sourced from PubChem (CID 68511324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).