[6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

C29H33N7O4 — CID 142326329

IUPAC[6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)CCOc1ccc2cc(OC(=O)N3CC[C@@H](NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)ccc2c1
InChIInChI=1S/C29H33N7O4/c1-34(2)10-11-39-24-6-4-20-13-25(7-5-19(20)12-24)40-29(38)36-9-8-23(18-36)33-28(37)26-14-21(15-31-27(26)30)22-16-32-35(3)17-22/h4-7,12-17,23H,8-11,18H2,1-3H3,(H2,30,31)(H,33,37)/t23-/m1/s1
InChIKeyFJDHPZSZIFWQHJ-HSZRJFAPSA-N
MW543.63 g/mol
LogP3.16
Rot. Bonds8

About [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

[6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 142326329) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID142326329
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name[6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)CCOc1ccc2cc(OC(=O)N3CC[C@@H](NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)ccc2c1
InChIInChI=1S/C29H33N7O4/c1-34(2)10-11-39-24-6-4-20-13-25(7-5-19(20)12-24)40-29(38)36-9-8-23(18-36)33-28(37)26-14-21(15-31-27(26)30)22-16-32-35(3)17-22/h4-7,12-17,23H,8-11,18H2,1-3H3,(H2,30,31)(H,33,37)/t23-/m1/s1
InChIKeyFJDHPZSZIFWQHJ-HSZRJFAPSA-N
XLogP3.16
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (CID 142326329) is [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is CN(C)CCOc1ccc2cc(OC(=O)N3CC[C@@H](NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)ccc2c1.
What is the InChIKey of [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is FJDHPZSZIFWQHJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-34(2)10-11-39-24-6-4-20-13-25(7-5-19(20)12-24)40-29(38)36-9-8-23(18-36)33-28(37)26-14-21(15-31-27(26)30)22-16-32-35(3)17-22/h4-7,12-17,23H,8-11,18H2,1-3H3,(H2,30,31)(H,33,37)/t23-/m1/s1.
What are the key properties of [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?
[6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(dimethylamino)ethoxy]naphthalen-2-yl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142326329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).