(5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile

C27H23N5O2 — CID 11004853

IUPAC(5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
SMILESCN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIInChI=1S/C27H23N5O2/c1-30-16-21-14-29-17-31(21)15-18-5-6-20(13-28)26(11-18)34-22-8-7-19-3-2-4-24(23(19)12-22)32-10-9-25(30)27(32)33/h2-8,11-12,14,17,25H,9-10,15-16H2,1H3/t25-/m0/s1
InChIKeyLLIPALBHLJKSHD-VWLOTQADSA-N
MW449.51 g/mol
LogP4.30
Rot. Bonds

About (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile

(5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile (PubChem CID 11004853) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile.

Molecular Properties

Compound Name(5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
PubChem CID11004853
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name(5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
SMILESCN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIInChI=1S/C27H23N5O2/c1-30-16-21-14-29-17-31(21)15-18-5-6-20(13-28)26(11-18)34-22-8-7-19-3-2-4-24(23(19)12-22)32-10-9-25(30)27(32)33/h2-8,11-12,14,17,25H,9-10,15-16H2,1H3/t25-/m0/s1
InChIKeyLLIPALBHLJKSHD-VWLOTQADSA-N
XLogP4.30
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile?
The IUPAC name of (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile (CID 11004853) is (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile.
What is the SMILES notation for (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile?
The canonical SMILES for (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile is CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O.
What is the InChIKey of (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile?
The InChIKey is LLIPALBHLJKSHD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-30-16-21-14-29-17-31(21)15-18-5-6-20(13-28)26(11-18)34-22-8-7-19-3-2-4-24(23(19)12-22)32-10-9-25(30)27(32)33/h2-8,11-12,14,17,25H,9-10,15-16H2,1H3/t25-/m0/s1.
What are the key properties of (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile?
(5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile has a molecular weight of 449.51 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile is sourced from PubChem (CID 11004853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).