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

C26H25N5O2 — CID 11144668

IUPAC(1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C26H25N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h4-7,10-11,13,16,23-24,29H,1-3,8-9,14-15H2/t23-,24+/m0/s1
InChIKeyVWNBOOIWICWEPL-BJKOFHAPSA-N
MW439.52 g/mol
LogP3.68
Rot. Bonds

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

(1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile (PubChem CID 11144668) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile
PubChem CID11144668
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C26H25N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h4-7,10-11,13,16,23-24,29H,1-3,8-9,14-15H2/t23-,24+/m0/s1
InChIKeyVWNBOOIWICWEPL-BJKOFHAPSA-N
XLogP3.68
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile?
The IUPAC name of (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile (CID 11144668) is (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile.
What is the SMILES notation for (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile?
The canonical SMILES for (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile is N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O.
What is the InChIKey of (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile?
The InChIKey is VWNBOOIWICWEPL-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H25N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h4-7,10-11,13,16,23-24,29H,1-3,8-9,14-15H2/t23-,24+/m0/s1.
What are the key properties of (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile?
(1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile has a molecular weight of 439.52 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile is sourced from PubChem (CID 11144668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).