(1R,5S)-30-oxo-19,24-dioxa-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

C25H23N5O3 — CID 11026589

IUPAC(1R,5S)-30-oxo-19,24-dioxa-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](CCO3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C25H23N5O3/c26-11-17-2-1-16-9-24(17)33-19-3-4-23-20(10-19)22(6-8-32-23)30-7-5-21(25(30)31)28-13-18-12-27-15-29(18)14-16/h1-4,9-10,12,15,21-22,28H,5-8,13-14H2/t21-,22+/m0/s1
InChIKeyOBKQMZCTGOCMFK-FCHUYYIVSA-N
MW441.49 g/mol
LogP3.12
Rot. Bonds

About (1R,5S)-30-oxo-19,24-dioxa-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-19,24-dioxa-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 11026589) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is (1R,5S)-30-oxo-19,24-dioxa-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-19,24-dioxa-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 CID11026589
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name(1R,5S)-30-oxo-19,24-dioxa-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](CCO3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C25H23N5O3/c26-11-17-2-1-16-9-24(17)33-19-3-4-23-20(10-19)22(6-8-32-23)30-7-5-21(25(30)31)28-13-18-12-27-15-29(18)14-16/h1-4,9-10,12,15,21-22,28H,5-8,13-14H2/t21-,22+/m0/s1
InChIKeyOBKQMZCTGOCMFK-FCHUYYIVSA-N
XLogP3.12
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-30-oxo-19,24-dioxa-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

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 (1R,5S)-30-oxo-19,24-dioxa-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-19,24-dioxa-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 11026589) is (1R,5S)-30-oxo-19,24-dioxa-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-19,24-dioxa-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-19,24-dioxa-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](CCO3)N1CC[C@H](NCc3cncn3C2)C1=O.
What is the InChIKey of (1R,5S)-30-oxo-19,24-dioxa-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 OBKQMZCTGOCMFK-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H23N5O3/c26-11-17-2-1-16-9-24(17)33-19-3-4-23-20(10-19)22(6-8-32-23)30-7-5-21(25(30)31)28-13-18-12-27-15-29(18)14-16/h1-4,9-10,12,15,21-22,28H,5-8,13-14H2/t21-,22+/m0/s1.
What are the key properties of (1R,5S)-30-oxo-19,24-dioxa-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-19,24-dioxa-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 441.49 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-30-oxo-19,24-dioxa-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 11026589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).