(1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]

C17H22N2 — CID 11322789

IUPAC(1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]
SMILESC[C@@]12C[C@@H](c3ccccc3)[C@@](C)(N=N1)C21CCCC1
InChIInChI=1S/C17H22N2/c1-15-12-14(13-8-4-3-5-9-13)16(2,19-18-15)17(15)10-6-7-11-17/h3-5,8-9,14H,6-7,10-12H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyVWLNALHQASSADS-HRCADAONSA-N
MW254.38 g/mol
LogP4.72
Rot. Bonds1

About (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]

(1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane] (PubChem CID 11322789) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane].

Molecular Properties

Compound Name(1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]
PubChem CID11322789
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]
SMILESC[C@@]12C[C@@H](c3ccccc3)[C@@](C)(N=N1)C21CCCC1
InChIInChI=1S/C17H22N2/c1-15-12-14(13-8-4-3-5-9-13)16(2,19-18-15)17(15)10-6-7-11-17/h3-5,8-9,14H,6-7,10-12H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyVWLNALHQASSADS-HRCADAONSA-N
XLogP4.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]?
The IUPAC name of (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane] (CID 11322789) is (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane].
What is the SMILES notation for (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]?
The canonical SMILES for (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane] is C[C@@]12C[C@@H](c3ccccc3)[C@@](C)(N=N1)C21CCCC1.
What is the InChIKey of (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]?
The InChIKey is VWLNALHQASSADS-HRCADAONSA-N. The full InChI is InChI=1S/C17H22N2/c1-15-12-14(13-8-4-3-5-9-13)16(2,19-18-15)17(15)10-6-7-11-17/h3-5,8-9,14H,6-7,10-12H2,1-2H3/t14-,15-,16+/m0/s1.
What are the key properties of (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane]?
(1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane] has a molecular weight of 254.38 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-1,4-dimethyl-5-phenylspiro[2,3-diazabicyclo[2.2.1]hept-2-ene-7,1'-cyclopentane] is sourced from PubChem (CID 11322789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).