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

C39H44N2O5 — CID 40629509

IUPAC(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCOc1ccc([C@H]2N[C@H](c3ccc(OCC)cc3)C3C(=O)C2[C@H](c2ccc(OCC)cc2)N[C@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C39H44N2O5/c1-5-43-29-17-9-25(10-18-29)35-33-36(26-11-19-30(20-12-26)44-6-2)41-38(28-15-23-32(24-16-28)46-8-4)34(39(33)42)37(40-35)27-13-21-31(22-14-27)45-7-3/h9-24,33-38,40-41H,5-8H2,1-4H3/t33?,34?,35-,36+,37-,38+
InChIKeyKEVVQDVLUNYZPF-VEUXQKSVSA-N
MW620.79 g/mol
LogP7.55
Rot. Bonds12

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

(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 40629509) has the molecular formula C39H44N2O5 and a molecular weight of 620.79 g/mol. Its IUPAC name is (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID40629509
Molecular FormulaC39H44N2O5
Molecular Weight620.79 g/mol
Exact Mass620.33
IUPAC Name(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCOc1ccc([C@H]2N[C@H](c3ccc(OCC)cc3)C3C(=O)C2[C@H](c2ccc(OCC)cc2)N[C@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C39H44N2O5/c1-5-43-29-17-9-25(10-18-29)35-33-36(26-11-19-30(20-12-26)44-6-2)41-38(28-15-23-32(24-16-28)46-8-4)34(39(33)42)37(40-35)27-13-21-31(22-14-27)45-7-3/h9-24,33-38,40-41H,5-8H2,1-4H3/t33?,34?,35-,36+,37-,38+
InChIKeyKEVVQDVLUNYZPF-VEUXQKSVSA-N
XLogP7.55
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
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2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 40629509) is (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is CCOc1ccc([C@H]2N[C@H](c3ccc(OCC)cc3)C3C(=O)C2[C@H](c2ccc(OCC)cc2)N[C@H]3c2ccc(OCC)cc2)cc1.
What is the InChIKey of (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is KEVVQDVLUNYZPF-VEUXQKSVSA-N. The full InChI is InChI=1S/C39H44N2O5/c1-5-43-29-17-9-25(10-18-29)35-33-36(26-11-19-30(20-12-26)44-6-2)41-38(28-15-23-32(24-16-28)46-8-4)34(39(33)42)37(40-35)27-13-21-31(22-14-27)45-7-3/h9-24,33-38,40-41H,5-8H2,1-4H3/t33?,34?,35-,36+,37-,38+.
What are the key properties of (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 620.79 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 40629509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).