(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C35H36N2O5 — CID 98153067

IUPAC(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCOc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)C3C(=O)C2[C@H](c2cccc(OC)c2)N[C@H]3c2cccc(OC)c2)c1
InChIInChI=1S/C35H36N2O5/c1-39-25-13-5-9-21(17-25)31-29-32(22-10-6-14-26(18-22)40-2)37-34(24-12-8-16-28(20-24)42-4)30(35(29)38)33(36-31)23-11-7-15-27(19-23)41-3/h5-20,29-34,36-37H,1-4H3/t29?,30?,31-,32-,33-,34+/m0/s1
InChIKeyCSZKULCODFRMIR-FWXVZOJLSA-N
MW564.68 g/mol
LogP5.99
Rot. Bonds8

About (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 98153067) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID98153067
Molecular FormulaC35H36N2O5
Molecular Weight564.68 g/mol
Exact Mass564.26
IUPAC Name(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCOc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)C3C(=O)C2[C@H](c2cccc(OC)c2)N[C@H]3c2cccc(OC)c2)c1
InChIInChI=1S/C35H36N2O5/c1-39-25-13-5-9-21(17-25)31-29-32(22-10-6-14-26(18-22)40-2)37-34(24-12-8-16-28(20-24)42-4)30(35(29)38)33(36-31)23-11-7-15-27(19-23)41-3/h5-20,29-34,36-37H,1-4H3/t29?,30?,31-,32-,33-,34+/m0/s1
InChIKeyCSZKULCODFRMIR-FWXVZOJLSA-N
XLogP5.99
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 98153067) is (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)C3C(=O)C2[C@H](c2cccc(OC)c2)N[C@H]3c2cccc(OC)c2)c1.
What is the InChIKey of (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is CSZKULCODFRMIR-FWXVZOJLSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-39-25-13-5-9-21(17-25)31-29-32(22-10-6-14-26(18-22)40-2)37-34(24-12-8-16-28(20-24)42-4)30(35(29)38)33(36-31)23-11-7-15-27(19-23)41-3/h5-20,29-34,36-37H,1-4H3/t29?,30?,31-,32-,33-,34+/m0/s1.
What are the key properties of (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 564.68 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 98153067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).