(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane

C27H40N2O — CID 11844861

IUPAC(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3N4CCCC[C@H]4[C@@H](c4ccccc4)[C@]3(C)CN1C2(C)C
InChIInChI=1S/C27H40N2O/c1-18-13-14-20-22(16-18)30-25-24-27(4,17-29(25)26(20,2)3)23(19-10-6-5-7-11-19)21-12-8-9-15-28(21)24/h5-7,10-11,18,20-25H,8-9,12-17H2,1-4H3/t18-,20-,21+,22-,23-,24+,25+,27+/m1/s1
InChIKeySGDLBEPOVFEUSS-UMYHSTDUSA-N
MW408.63 g/mol
LogP5.27
Rot. Bonds1

About (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane

(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane (PubChem CID 11844861) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane.

Molecular Properties

Compound Name(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane
PubChem CID11844861
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3N4CCCC[C@H]4[C@@H](c4ccccc4)[C@]3(C)CN1C2(C)C
InChIInChI=1S/C27H40N2O/c1-18-13-14-20-22(16-18)30-25-24-27(4,17-29(25)26(20,2)3)23(19-10-6-5-7-11-19)21-12-8-9-15-28(21)24/h5-7,10-11,18,20-25H,8-9,12-17H2,1-4H3/t18-,20-,21+,22-,23-,24+,25+,27+/m1/s1
InChIKeySGDLBEPOVFEUSS-UMYHSTDUSA-N
XLogP5.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane?
The IUPAC name of (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane (CID 11844861) is (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane.
What is the SMILES notation for (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane?
The canonical SMILES for (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3N4CCCC[C@H]4[C@@H](c4ccccc4)[C@]3(C)CN1C2(C)C.
What is the InChIKey of (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane?
The InChIKey is SGDLBEPOVFEUSS-UMYHSTDUSA-N. The full InChI is InChI=1S/C27H40N2O/c1-18-13-14-20-22(16-18)30-25-24-27(4,17-29(25)26(20,2)3)23(19-10-6-5-7-11-19)21-12-8-9-15-28(21)24/h5-7,10-11,18,20-25H,8-9,12-17H2,1-4H3/t18-,20-,21+,22-,23-,24+,25+,27+/m1/s1.
What are the key properties of (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane?
(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane has a molecular weight of 408.63 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane is sourced from PubChem (CID 11844861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).