(1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]

C22H28N2O2 — CID 66550154

IUPAC(1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]
SMILESCn1ncc2c1[C@]1(Cc3ccccc3)CCC3(C[C@@H]1CCC2)OCCO3
InChIInChI=1S/C22H28N2O2/c1-24-20-18(16-23-24)8-5-9-19-15-22(25-12-13-26-22)11-10-21(19,20)14-17-6-3-2-4-7-17/h2-4,6-7,16,19H,5,8-15H2,1H3/t19-,21-/m0/s1
InChIKeyXUDYRFFLDMMSOM-FPOVZHCZSA-N
MW352.48 g/mol
LogP3.78
Rot. Bonds2

About (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]

(1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene] (PubChem CID 66550154) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene].

Molecular Properties

Compound Name(1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]
PubChem CID66550154
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]
SMILESCn1ncc2c1[C@]1(Cc3ccccc3)CCC3(C[C@@H]1CCC2)OCCO3
InChIInChI=1S/C22H28N2O2/c1-24-20-18(16-23-24)8-5-9-19-15-22(25-12-13-26-22)11-10-21(19,20)14-17-6-3-2-4-7-17/h2-4,6-7,16,19H,5,8-15H2,1H3/t19-,21-/m0/s1
InChIKeyXUDYRFFLDMMSOM-FPOVZHCZSA-N
XLogP3.78
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]?
The IUPAC name of (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene] (CID 66550154) is (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene].
What is the SMILES notation for (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]?
The canonical SMILES for (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene] is Cn1ncc2c1[C@]1(Cc3ccccc3)CCC3(C[C@@H]1CCC2)OCCO3.
What is the InChIKey of (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]?
The InChIKey is XUDYRFFLDMMSOM-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-24-20-18(16-23-24)8-5-9-19-15-22(25-12-13-26-22)11-10-21(19,20)14-17-6-3-2-4-7-17/h2-4,6-7,16,19H,5,8-15H2,1H3/t19-,21-/m0/s1.
What are the key properties of (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene]?
(1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene] has a molecular weight of 352.48 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,10'S)-1'-benzyl-3'-methylspiro[1,3-dioxolane-2,12'-3,4-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene] is sourced from PubChem (CID 66550154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).