(1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one

C27H32N2O — CID 127026966

IUPAC(1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one
SMILESCN1N=C2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C27H32N2O/c1-26-13-11-19(30)15-18(26)9-10-20-22(26)12-14-27(2)23(20)16-21-24(29(3)28-25(21)27)17-7-5-4-6-8-17/h4-8,11,13,15,20-24H,9-10,12,14,16H2,1-3H3/t20-,21-,22+,23+,24-,26+,27+/m1/s1
InChIKeyTWFGPLJNLHUODO-ZCNRRNOXSA-N
MW400.57 g/mol
LogP5.56
Rot. Bonds1

About (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one

(1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one (PubChem CID 127026966) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one.

Molecular Properties

Compound Name(1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one
PubChem CID127026966
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name(1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one
SMILESCN1N=C2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C27H32N2O/c1-26-13-11-19(30)15-18(26)9-10-20-22(26)12-14-27(2)23(20)16-21-24(29(3)28-25(21)27)17-7-5-4-6-8-17/h4-8,11,13,15,20-24H,9-10,12,14,16H2,1-3H3/t20-,21-,22+,23+,24-,26+,27+/m1/s1
InChIKeyTWFGPLJNLHUODO-ZCNRRNOXSA-N
XLogP5.56
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one?
The IUPAC name of (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one (CID 127026966) is (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one.
What is the SMILES notation for (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one?
The canonical SMILES for (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one is CN1N=C2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1.
What is the InChIKey of (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one?
The InChIKey is TWFGPLJNLHUODO-ZCNRRNOXSA-N. The full InChI is InChI=1S/C27H32N2O/c1-26-13-11-19(30)15-18(26)9-10-20-22(26)12-14-27(2)23(20)16-21-24(29(3)28-25(21)27)17-7-5-4-6-8-17/h4-8,11,13,15,20-24H,9-10,12,14,16H2,1-3H3/t20-,21-,22+,23+,24-,26+,27+/m1/s1.
What are the key properties of (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one?
(1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one has a molecular weight of 400.57 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,9S,12S,13R)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14,17-trien-16-one is sourced from PubChem (CID 127026966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).