(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]

C27H34N2 — CID 92844119

IUPAC(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
SMILESc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H](c4ccccc4)[C@H]23)cc1
InChIInChI=1S/C27H34N2/c1-2-4-6-14-20-27(21-15-7-5-3-1)28-24(22-16-10-8-11-17-22)26-25(29(26)27)23-18-12-9-13-19-23/h8-13,16-19,25-26H,1-7,14-15,20-21H2/t25-,26+,29?/m1/s1
InChIKeyQKUHRMSTHCNTAR-SSDKUHEVSA-N
MW386.58 g/mol
LogP6.92
Rot. Bonds2

About (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]

(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] (PubChem CID 92844119) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane].

Molecular Properties

Compound Name(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
PubChem CID92844119
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
SMILESc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H](c4ccccc4)[C@H]23)cc1
InChIInChI=1S/C27H34N2/c1-2-4-6-14-20-27(21-15-7-5-3-1)28-24(22-16-10-8-11-17-22)26-25(29(26)27)23-18-12-9-13-19-23/h8-13,16-19,25-26H,1-7,14-15,20-21H2/t25-,26+,29?/m1/s1
InChIKeyQKUHRMSTHCNTAR-SSDKUHEVSA-N
XLogP6.92
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]?
The IUPAC name of (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] (CID 92844119) is (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane].
What is the SMILES notation for (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]?
The canonical SMILES for (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] is c1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H](c4ccccc4)[C@H]23)cc1.
What is the InChIKey of (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]?
The InChIKey is QKUHRMSTHCNTAR-SSDKUHEVSA-N. The full InChI is InChI=1S/C27H34N2/c1-2-4-6-14-20-27(21-15-7-5-3-1)28-24(22-16-10-8-11-17-22)26-25(29(26)27)23-18-12-9-13-19-23/h8-13,16-19,25-26H,1-7,14-15,20-21H2/t25-,26+,29?/m1/s1.
What are the key properties of (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]?
(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] has a molecular weight of 386.58 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] is sourced from PubChem (CID 92844119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).