methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate

C21H17N3O2 — CID 162526568

IUPACmethyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate
SMILESC=C(C#N)CNc1c(C(=O)OC)ccc2ccc(-c3cccnc3)cc12
InChIInChI=1S/C21H17N3O2/c1-14(11-22)12-24-20-18(21(25)26-2)8-7-15-5-6-16(10-19(15)20)17-4-3-9-23-13-17/h3-10,13,24H,1,12H2,2H3
InChIKeyPTHKZWSIKARLGV-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.18
Rot. Bonds5

About methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate

methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate (PubChem CID 162526568) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate
PubChem CID162526568
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Namemethyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate
SMILESC=C(C#N)CNc1c(C(=O)OC)ccc2ccc(-c3cccnc3)cc12
InChIInChI=1S/C21H17N3O2/c1-14(11-22)12-24-20-18(21(25)26-2)8-7-15-5-6-16(10-19(15)20)17-4-3-9-23-13-17/h3-10,13,24H,1,12H2,2H3
InChIKeyPTHKZWSIKARLGV-UHFFFAOYSA-N
XLogP4.18
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate?
The IUPAC name of methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate (CID 162526568) is methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate is C=C(C#N)CNc1c(C(=O)OC)ccc2ccc(-c3cccnc3)cc12.
What is the InChIKey of methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate?
The InChIKey is PTHKZWSIKARLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-14(11-22)12-24-20-18(21(25)26-2)8-7-15-5-6-16(10-19(15)20)17-4-3-9-23-13-17/h3-10,13,24H,1,12H2,2H3.
What are the key properties of methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate?
methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanoprop-2-enylamino)-7-pyridin-3-ylnaphthalene-2-carboxylate is sourced from PubChem (CID 162526568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).