(1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide

C25H35N3O4 — CID 166107812

IUPAC(1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide
SMILESCCNC(=O)N1CCC[C@@]23COCCC(=O)N2C(OC2CCC(c4ccccc4)CC2)[C@@H]13
InChIInChI=1S/C25H35N3O4/c1-2-26-24(30)27-15-6-14-25-17-31-16-13-21(29)28(25)23(22(25)27)32-20-11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19-20,22-23H,2,6,9-17H2,1H3,(H,26,30)/t19?,20?,22-,23?,25+/m1/s1
InChIKeyRWYYFWDXYJKASP-OMQCBQGSSA-N
MW441.57 g/mol
LogP3.25
Rot. Bonds4

About (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide

(1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide (PubChem CID 166107812) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide.

Molecular Properties

Compound Name(1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide
PubChem CID166107812
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide
SMILESCCNC(=O)N1CCC[C@@]23COCCC(=O)N2C(OC2CCC(c4ccccc4)CC2)[C@@H]13
InChIInChI=1S/C25H35N3O4/c1-2-26-24(30)27-15-6-14-25-17-31-16-13-21(29)28(25)23(22(25)27)32-20-11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19-20,22-23H,2,6,9-17H2,1H3,(H,26,30)/t19?,20?,22-,23?,25+/m1/s1
InChIKeyRWYYFWDXYJKASP-OMQCBQGSSA-N
XLogP3.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide?
The IUPAC name of (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide (CID 166107812) is (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide.
What is the SMILES notation for (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide?
The canonical SMILES for (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide is CCNC(=O)N1CCC[C@@]23COCCC(=O)N2C(OC2CCC(c4ccccc4)CC2)[C@@H]13.
What is the InChIKey of (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide?
The InChIKey is RWYYFWDXYJKASP-OMQCBQGSSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-2-26-24(30)27-15-6-14-25-17-31-16-13-21(29)28(25)23(22(25)27)32-20-11-9-19(10-12-20)18-7-4-3-5-8-18/h3-5,7-8,19-20,22-23H,2,6,9-17H2,1H3,(H,26,30)/t19?,20?,22-,23?,25+/m1/s1.
What are the key properties of (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide?
(1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide has a molecular weight of 441.57 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-N-ethyl-9-oxo-7-(4-phenylcyclohexyl)oxy-12-oxa-5,8-diazatricyclo[6.5.0.01,6]tridecane-5-carboxamide is sourced from PubChem (CID 166107812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).