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

C28H36N2O2 — CID 171345997

IUPAC(1R,2S,4R,5S,9S,12S,13S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
SMILESCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C28H36N2O2/c1-17(31)30-25(18-7-5-4-6-8-18)22-16-24-21-10-9-19-15-20(32)11-13-27(19,2)23(21)12-14-28(24,3)26(22)29-30/h4-8,19,21-25H,9-16H2,1-3H3/t19-,21+,22+,23-,24-,25+,27-,28-/m0/s1
InChIKeyMFWWTXVPKBLNHQ-FPFZWMCLSA-N
MW432.61 g/mol
LogP5.78
Rot. Bonds1

About (1R,2S,4R,5S,9S,12S,13S,18S)-6-acetyl-9,13-dimethyl-5-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)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one (PubChem CID 171345997) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (1R,2S,4R,5S,9S,12S,13S,18S)-6-acetyl-9,13-dimethyl-5-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)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
PubChem CID171345997
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name(1R,2S,4R,5S,9S,12S,13S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
SMILESCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C28H36N2O2/c1-17(31)30-25(18-7-5-4-6-8-18)22-16-24-21-10-9-19-15-20(32)11-13-27(19,2)23(21)12-14-28(24,3)26(22)29-30/h4-8,19,21-25H,9-16H2,1-3H3/t19-,21+,22+,23-,24-,25+,27-,28-/m0/s1
InChIKeyMFWWTXVPKBLNHQ-FPFZWMCLSA-N
XLogP5.78
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R,5S,9S,12S,13S,18S)-6-acetyl-9,13-dimethyl-5-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)-6-acetyl-9,13-dimethyl-5-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)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one (CID 171345997) is (1R,2S,4R,5S,9S,12S,13S,18S)-6-acetyl-9,13-dimethyl-5-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)-6-acetyl-9,13-dimethyl-5-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)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one is CC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=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,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one?
The InChIKey is MFWWTXVPKBLNHQ-FPFZWMCLSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-17(31)30-25(18-7-5-4-6-8-18)22-16-24-21-10-9-19-15-20(32)11-13-27(19,2)23(21)12-14-28(24,3)26(22)29-30/h4-8,19,21-25H,9-16H2,1-3H3/t19-,21+,22+,23-,24-,25+,27-,28-/m0/s1.
What are the key properties of (1R,2S,4R,5S,9S,12S,13S,18S)-6-acetyl-9,13-dimethyl-5-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)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one has a molecular weight of 432.61 g/mol, XLogP of 5.78, 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,13S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one is sourced from PubChem (CID 171345997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).