(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol

C27H38N2O — CID 171355466

IUPAC(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol
SMILESCN1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C27H38N2O/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/h4-8,18-24,30H,9-16H2,1-3H3/t18-,19-,20+,21+,22-,23-,24+,26-,27-/m0/s1
InChIKeyRADCPBDVIIIHFW-ZHBVZQQMSA-N
MW406.61 g/mol
LogP5.66
Rot. Bonds1

About (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol

(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol (PubChem CID 171355466) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol.

Molecular Properties

Compound Name(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol
PubChem CID171355466
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol
SMILESCN1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C27H38N2O/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/h4-8,18-24,30H,9-16H2,1-3H3/t18-,19-,20+,21+,22-,23-,24+,26-,27-/m0/s1
InChIKeyRADCPBDVIIIHFW-ZHBVZQQMSA-N
XLogP5.66
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol?
The IUPAC name of (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol (CID 171355466) is (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol.
What is the SMILES notation for (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol?
The canonical SMILES for (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol is CN1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1.
What is the InChIKey of (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol?
The InChIKey is RADCPBDVIIIHFW-ZHBVZQQMSA-N. The full InChI is InChI=1S/C27H38N2O/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/h4-8,18-24,30H,9-16H2,1-3H3/t18-,19-,20+,21+,22-,23-,24+,26-,27-/m0/s1.
What are the key properties of (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol?
(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol has a molecular weight of 406.61 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol is sourced from PubChem (CID 171355466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).