6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide

C22H19N3 — CID 3010999

IUPAC6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(C#Cc3ccc4c(c3)CCNC4)ccc2c1
InChIInChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)
InChIKeyACKRFKIRNILEQJ-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.17
Rot. Bonds1

About 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide

6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide (PubChem CID 3010999) has the molecular formula C22H19N3 and a molecular weight of 325.42 g/mol. Its IUPAC name is 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide
PubChem CID3010999
Molecular FormulaC22H19N3
Molecular Weight325.42 g/mol
Exact Mass325.16
IUPAC Name6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(C#Cc3ccc4c(c3)CCNC4)ccc2c1
InChIInChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)
InChIKeyACKRFKIRNILEQJ-UHFFFAOYSA-N
XLogP3.17
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide?
The IUPAC name of 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide (CID 3010999) is 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide?
The canonical SMILES for 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2cc(C#Cc3ccc4c(c3)CCNC4)ccc2c1.
What is the InChIKey of 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide?
The InChIKey is ACKRFKIRNILEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24).
What are the key properties of 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide?
6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide has a molecular weight of 325.42 g/mol, XLogP of 3.17, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 3010999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).