sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H26N3NaO3 — CID 24851390

IUPACsodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCN(CCOc1ccc2c(c1)CN(Cc1ccccc1)[C@H](C(=O)[O-])C2)c1ccccn1.[Na+]
InChIInChI=1S/C25H27N3O3.Na/c1-27(24-9-5-6-12-26-24)13-14-31-22-11-10-20-16-23(25(29)30)28(18-21(20)15-22)17-19-7-3-2-4-8-19;/h2-12,15,23H,13-14,16-18H2,1H3,(H,29,30);/q;+1/p-1/t23-;/m0./s1
InChIKeyGIVSGIYMRDGMBR-BQAIUKQQSA-M
MW439.49 g/mol
LogP-0.72
Rot. Bonds8

About sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate

sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 24851390) has the molecular formula C25H26N3NaO3 and a molecular weight of 439.49 g/mol. Its IUPAC name is sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namesodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID24851390
Molecular FormulaC25H26N3NaO3
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Namesodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCN(CCOc1ccc2c(c1)CN(Cc1ccccc1)[C@H](C(=O)[O-])C2)c1ccccn1.[Na+]
InChIInChI=1S/C25H27N3O3.Na/c1-27(24-9-5-6-12-26-24)13-14-31-22-11-10-20-16-23(25(29)30)28(18-21(20)15-22)17-19-7-3-2-4-8-19;/h2-12,15,23H,13-14,16-18H2,1H3,(H,29,30);/q;+1/p-1/t23-;/m0./s1
InChIKeyGIVSGIYMRDGMBR-BQAIUKQQSA-M
XLogP-0.72
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 24851390) is sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CN(CCOc1ccc2c(c1)CN(Cc1ccccc1)[C@H](C(=O)[O-])C2)c1ccccn1.[Na+].
What is the InChIKey of sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GIVSGIYMRDGMBR-BQAIUKQQSA-M. The full InChI is InChI=1S/C25H27N3O3.Na/c1-27(24-9-5-6-12-26-24)13-14-31-22-11-10-20-16-23(25(29)30)28(18-21(20)15-22)17-19-7-3-2-4-8-19;/h2-12,15,23H,13-14,16-18H2,1H3,(H,29,30);/q;+1/p-1/t23-;/m0./s1.
What are the key properties of sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of -0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S)-2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 24851390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).