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

C33H40N2O2 — CID 171350444

IUPAC(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
SMILESCOc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1
InChIInChI=1S/C33H40N2O2/c1-32-17-15-24(36)19-22(32)11-14-26-28(32)16-18-33(2)29(26)20-27-30(21-9-12-25(37-3)13-10-21)35(34-31(27)33)23-7-5-4-6-8-23/h4-10,12-13,22,26-30H,11,14-20H2,1-3H3/t22-,26+,27+,28-,29-,30+,32-,33-/m0/s1
InChIKeyBVAFKEYBCKSUCA-AXKKTUBASA-N
MW496.70 g/mol
LogP7.45
Rot. Bonds3

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

(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one (PubChem CID 171350444) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one.

Molecular Properties

Compound Name(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
PubChem CID171350444
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
SMILESCOc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1
InChIInChI=1S/C33H40N2O2/c1-32-17-15-24(36)19-22(32)11-14-26-28(32)16-18-33(2)29(26)20-27-30(21-9-12-25(37-3)13-10-21)35(34-31(27)33)23-7-5-4-6-8-23/h4-10,12-13,22,26-30H,11,14-20H2,1-3H3/t22-,26+,27+,28-,29-,30+,32-,33-/m0/s1
InChIKeyBVAFKEYBCKSUCA-AXKKTUBASA-N
XLogP7.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
The IUPAC name of (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one (CID 171350444) is (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one.
What is the SMILES notation for (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
The canonical SMILES for (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one is COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1.
What is the InChIKey of (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
The InChIKey is BVAFKEYBCKSUCA-AXKKTUBASA-N. The full InChI is InChI=1S/C33H40N2O2/c1-32-17-15-24(36)19-22(32)11-14-26-28(32)16-18-33(2)29(26)20-27-30(21-9-12-25(37-3)13-10-21)35(34-31(27)33)23-7-5-4-6-8-23/h4-10,12-13,22,26-30H,11,14-20H2,1-3H3/t22-,26+,27+,28-,29-,30+,32-,33-/m0/s1.
What are the key properties of (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one has a molecular weight of 496.70 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one is sourced from PubChem (CID 171350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).