(1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane

C18H20N2 — CID 118735745

IUPAC(1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20N2/c1-19-12-18-11-17(19)13-20(18)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyHMQISQQBRMQIBQ-ROUUACIJSA-N
MW264.37 g/mol
LogP3.25
Rot. Bonds2

About (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 118735745) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID118735745
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name(1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20N2/c1-19-12-18-11-17(19)13-20(18)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyHMQISQQBRMQIBQ-ROUUACIJSA-N
XLogP3.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane (CID 118735745) is (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HMQISQQBRMQIBQ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20N2/c1-19-12-18-11-17(19)13-20(18)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 264.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 118735745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).