(1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile

C25H23N5O2 — CID 10884405

IUPAC(1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C25H23N5O2/c26-11-18-2-1-16-9-24(18)32-20-5-3-17-4-6-23(21(17)10-20)30-8-7-22(25(30)31)28-13-19-12-27-15-29(19)14-16/h1-3,5,9-10,12,15,22-23,28H,4,6-8,13-14H2/t22-,23+/m0/s1
InChIKeyDFXJFEAHWLUMQK-XZOQPEGZSA-N
MW425.49 g/mol
LogP3.29
Rot. Bonds

About (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile

(1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile (PubChem CID 10884405) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile
PubChem CID10884405
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name(1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C25H23N5O2/c26-11-18-2-1-16-9-24(18)32-20-5-3-17-4-6-23(21(17)10-20)30-8-7-22(25(30)31)28-13-19-12-27-15-29(19)14-16/h1-3,5,9-10,12,15,22-23,28H,4,6-8,13-14H2/t22-,23+/m0/s1
InChIKeyDFXJFEAHWLUMQK-XZOQPEGZSA-N
XLogP3.29
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-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)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile?
The IUPAC name of (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile (CID 10884405) is (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile.
What is the SMILES notation for (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile?
The canonical SMILES for (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile is N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@H](NCc3cncn3C2)C1=O.
What is the InChIKey of (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile?
The InChIKey is DFXJFEAHWLUMQK-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H23N5O2/c26-11-18-2-1-16-9-24(18)32-20-5-3-17-4-6-23(21(17)10-20)30-8-7-22(25(30)31)28-13-19-12-27-15-29(19)14-16/h1-3,5,9-10,12,15,22-23,28H,4,6-8,13-14H2/t22-,23+/m0/s1.
What are the key properties of (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile?
(1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile has a molecular weight of 425.49 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile is sourced from PubChem (CID 10884405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).