[(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate

C27H31NO3 — CID 143165970

IUPAC[(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate
SMILESO=C(OCC1[C@H]2CN(CC3CCCCC3)C[C@@H]12)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H31NO3/c29-27(26-19-10-4-6-12-24(19)31-25-13-7-5-11-20(25)26)30-17-23-21-15-28(16-22(21)23)14-18-8-2-1-3-9-18/h4-7,10-13,18,21-23,26H,1-3,8-9,14-17H2/t21-,22+,23?
InChIKeyNDSORYXXIXJALT-AIZNXBIQSA-N
MW417.55 g/mol
LogP5.23
Rot. Bonds5

About [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate

[(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate (PubChem CID 143165970) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate
PubChem CID143165970
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name[(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate
SMILESO=C(OCC1[C@H]2CN(CC3CCCCC3)C[C@@H]12)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H31NO3/c29-27(26-19-10-4-6-12-24(19)31-25-13-7-5-11-20(25)26)30-17-23-21-15-28(16-22(21)23)14-18-8-2-1-3-9-18/h4-7,10-13,18,21-23,26H,1-3,8-9,14-17H2/t21-,22+,23?
InChIKeyNDSORYXXIXJALT-AIZNXBIQSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate?
The IUPAC name of [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate (CID 143165970) is [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate?
The canonical SMILES for [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate is O=C(OCC1[C@H]2CN(CC3CCCCC3)C[C@@H]12)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate?
The InChIKey is NDSORYXXIXJALT-AIZNXBIQSA-N. The full InChI is InChI=1S/C27H31NO3/c29-27(26-19-10-4-6-12-24(19)31-25-13-7-5-11-20(25)26)30-17-23-21-15-28(16-22(21)23)14-18-8-2-1-3-9-18/h4-7,10-13,18,21-23,26H,1-3,8-9,14-17H2/t21-,22+,23?.
What are the key properties of [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate?
[(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 143165970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).