(1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol

C28H36N2O — CID 94725113

IUPAC(1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
SMILESC[C@]12Cc3cnc(-c4ccccc4)nc3C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C28H36N2O/c1-26-16-19-17-29-25(18-7-5-4-6-8-18)30-24(19)15-20(26)9-10-21-22(26)11-13-27(2)23(21)12-14-28(27,3)31/h4-8,17,20-23,31H,9-16H2,1-3H3/t20-,21-,22-,23-,26-,27+,28+/m0/s1
InChIKeyPHBHRCDYKYBQFC-YEGZKXCGSA-N
MW416.61 g/mol
LogP5.85
Rot. Bonds1

About (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol

(1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol (PubChem CID 94725113) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol.

Molecular Properties

Compound Name(1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
PubChem CID94725113
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name(1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
SMILESC[C@]12Cc3cnc(-c4ccccc4)nc3C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C28H36N2O/c1-26-16-19-17-29-25(18-7-5-4-6-8-18)30-24(19)15-20(26)9-10-21-22(26)11-13-27(2)23(21)12-14-28(27,3)31/h4-8,17,20-23,31H,9-16H2,1-3H3/t20-,21-,22-,23-,26-,27+,28+/m0/s1
InChIKeyPHBHRCDYKYBQFC-YEGZKXCGSA-N
XLogP5.85
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol?
The IUPAC name of (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol (CID 94725113) is (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol.
What is the SMILES notation for (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol?
The canonical SMILES for (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol is C[C@]12Cc3cnc(-c4ccccc4)nc3C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O.
What is the InChIKey of (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol?
The InChIKey is PHBHRCDYKYBQFC-YEGZKXCGSA-N. The full InChI is InChI=1S/C28H36N2O/c1-26-16-19-17-29-25(18-7-5-4-6-8-18)30-24(19)15-20(26)9-10-21-22(26)11-13-27(2)23(21)12-14-28(27,3)31/h4-8,17,20-23,31H,9-16H2,1-3H3/t20-,21-,22-,23-,26-,27+,28+/m0/s1.
What are the key properties of (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol?
(1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol has a molecular weight of 416.61 g/mol, XLogP of 5.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol is sourced from PubChem (CID 94725113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).