1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride

C26H32ClFN4O3 — CID 44529579

IUPAC1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4cc(C)c5c(c4)OCCO5)C3)c2n1.Cl
InChIInChI=1S/C26H31FN4O3.ClH/c1-17-11-19(12-23-26(17)34-10-9-33-23)14-28-13-18-5-7-31(16-18)8-6-20-21(27)15-29-22-3-4-24(32-2)30-25(20)22;/h3-4,11-12,15,18,28H,5-10,13-14,16H2,1-2H3;1H/t18-;/m0./s1
InChIKeyFMOBKQBDMMRJHM-FERBBOLQSA-N
MW503.02 g/mol
LogP3.93
Rot. Bonds8

About 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride

1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride (PubChem CID 44529579) has the molecular formula C26H32ClFN4O3 and a molecular weight of 503.02 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride
PubChem CID44529579
Molecular FormulaC26H32ClFN4O3
Molecular Weight503.02 g/mol
Exact Mass502.21
IUPAC Name1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4cc(C)c5c(c4)OCCO5)C3)c2n1.Cl
InChIInChI=1S/C26H31FN4O3.ClH/c1-17-11-19(12-23-26(17)34-10-9-33-23)14-28-13-18-5-7-31(16-18)8-6-20-21(27)15-29-22-3-4-24(32-2)30-25(20)22;/h3-4,11-12,15,18,28H,5-10,13-14,16H2,1-2H3;1H/t18-;/m0./s1
InChIKeyFMOBKQBDMMRJHM-FERBBOLQSA-N
XLogP3.93
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride (CID 44529579) is 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride is COc1ccc2ncc(F)c(CCN3CC[C@@H](CNCc4cc(C)c5c(c4)OCCO5)C3)c2n1.Cl.
What is the InChIKey of 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride?
The InChIKey is FMOBKQBDMMRJHM-FERBBOLQSA-N. The full InChI is InChI=1S/C26H31FN4O3.ClH/c1-17-11-19(12-23-26(17)34-10-9-33-23)14-28-13-18-5-7-31(16-18)8-6-20-21(27)15-29-22-3-4-24(32-2)30-25(20)22;/h3-4,11-12,15,18,28H,5-10,13-14,16H2,1-2H3;1H/t18-;/m0./s1.
What are the key properties of 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride?
1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride has a molecular weight of 503.02 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 44529579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).