N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine

C29H37N3O — CID 89194551

IUPACN-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine
SMILESCC(NOCc1nn(Cc2ccccc2)c2c1CCCC2c1ccccc1)C1CCCCC1
InChIInChI=1S/C29H37N3O/c1-22(24-14-7-3-8-15-24)31-33-21-28-27-19-11-18-26(25-16-9-4-10-17-25)29(27)32(30-28)20-23-12-5-2-6-13-23/h2,4-6,9-10,12-13,16-17,22,24,26,31H,3,7-8,11,14-15,18-21H2,1H3
InChIKeyPYHAQQSRIYRYEI-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.39
Rot. Bonds8

About N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine

N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine (PubChem CID 89194551) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine.

Molecular Properties

Compound NameN-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine
PubChem CID89194551
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC NameN-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine
SMILESCC(NOCc1nn(Cc2ccccc2)c2c1CCCC2c1ccccc1)C1CCCCC1
InChIInChI=1S/C29H37N3O/c1-22(24-14-7-3-8-15-24)31-33-21-28-27-19-11-18-26(25-16-9-4-10-17-25)29(27)32(30-28)20-23-12-5-2-6-13-23/h2,4-6,9-10,12-13,16-17,22,24,26,31H,3,7-8,11,14-15,18-21H2,1H3
InChIKeyPYHAQQSRIYRYEI-UHFFFAOYSA-N
XLogP6.39
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine?
The IUPAC name of N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine (CID 89194551) is N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine.
What is the SMILES notation for N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine?
The canonical SMILES for N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine is CC(NOCc1nn(Cc2ccccc2)c2c1CCCC2c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine?
The InChIKey is PYHAQQSRIYRYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-22(24-14-7-3-8-15-24)31-33-21-28-27-19-11-18-26(25-16-9-4-10-17-25)29(27)32(30-28)20-23-12-5-2-6-13-23/h2,4-6,9-10,12-13,16-17,22,24,26,31H,3,7-8,11,14-15,18-21H2,1H3.
What are the key properties of N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine?
N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine has a molecular weight of 443.64 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-7-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methoxy]-1-cyclohexylethanamine is sourced from PubChem (CID 89194551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).