6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide

C26H27N3 — CID 10126451

IUPAC6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(C3CC3c3ccc4c(c3)C(C(C)C)=NCC4)ccc2c1
InChIInChI=1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28)
InChIKeyAPXAIXPMIFECKD-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.40
Rot. Bonds4

About 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide

6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide (PubChem CID 10126451) has the molecular formula C26H27N3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide
PubChem CID10126451
Molecular FormulaC26H27N3
Molecular Weight381.52 g/mol
Exact Mass381.22
IUPAC Name6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(C3CC3c3ccc4c(c3)C(C(C)C)=NCC4)ccc2c1
InChIInChI=1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28)
InChIKeyAPXAIXPMIFECKD-UHFFFAOYSA-N
XLogP5.40
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide?
The IUPAC name of 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide (CID 10126451) is 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide?
The canonical SMILES for 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2cc(C3CC3c3ccc4c(c3)C(C(C)C)=NCC4)ccc2c1.
What is the InChIKey of 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide?
The InChIKey is APXAIXPMIFECKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28).
What are the key properties of 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide?
6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide has a molecular weight of 381.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 10126451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).