(5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile

C28H25N5O2 — CID 11016041

IUPAC(5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
SMILESCN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIInChI=1S/C28H25N5O2/c1-31-11-9-22-16-30-18-32(22)17-19-5-6-21(15-29)27(13-19)35-23-8-7-20-3-2-4-25(24(20)14-23)33-12-10-26(31)28(33)34/h2-8,13-14,16,18,26H,9-12,17H2,1H3/t26-/m0/s1
InChIKeyWLEUBRYSZJGDFY-SANMLTNESA-N
MW463.54 g/mol
LogP4.34
Rot. Bonds

About (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile

(5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile (PubChem CID 11016041) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile.

Molecular Properties

Compound Name(5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
PubChem CID11016041
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name(5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
SMILESCN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIInChI=1S/C28H25N5O2/c1-31-11-9-22-16-30-18-32(22)17-19-5-6-21(15-29)27(13-19)35-23-8-7-20-3-2-4-25(24(20)14-23)33-12-10-26(31)28(33)34/h2-8,13-14,16,18,26H,9-12,17H2,1H3/t26-/m0/s1
InChIKeyWLEUBRYSZJGDFY-SANMLTNESA-N
XLogP4.34
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile?
The IUPAC name of (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile (CID 11016041) is (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile.
What is the SMILES notation for (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile?
The canonical SMILES for (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile is CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O.
What is the InChIKey of (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile?
The InChIKey is WLEUBRYSZJGDFY-SANMLTNESA-N. The full InChI is InChI=1S/C28H25N5O2/c1-31-11-9-22-16-30-18-32(22)17-19-5-6-21(15-29)27(13-19)35-23-8-7-20-3-2-4-25(24(20)14-23)33-12-10-26(31)28(33)34/h2-8,13-14,16,18,26H,9-12,17H2,1H3/t26-/m0/s1.
What are the key properties of (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile?
(5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile has a molecular weight of 463.54 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile is sourced from PubChem (CID 11016041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).