(17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile

C26H21N5O3 — CID 22082994

IUPAC(17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile
SMILESC[C@H]1NC(=O)Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC1=O
InChIInChI=1S/C26H21N5O3/c1-16-26(33)30-23-4-2-3-18-7-8-21(11-22(18)23)34-24-9-17(5-6-19(24)12-27)14-31-15-28-13-20(31)10-25(32)29-16/h2-9,11,13,15-16H,10,14H2,1H3,(H,29,32)(H,30,33)/t16-/m1/s1
InChIKeyRZBRPHGLFWWUEG-MRXNPFEDSA-N
MW451.49 g/mol
LogP3.75
Rot. Bonds

About (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile

(17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile (PubChem CID 22082994) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile.

Molecular Properties

Compound Name(17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile
PubChem CID22082994
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name(17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile
SMILESC[C@H]1NC(=O)Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC1=O
InChIInChI=1S/C26H21N5O3/c1-16-26(33)30-23-4-2-3-18-7-8-21(11-22(18)23)34-24-9-17(5-6-19(24)12-27)14-31-15-28-13-20(31)10-25(32)29-16/h2-9,11,13,15-16H,10,14H2,1H3,(H,29,32)(H,30,33)/t16-/m1/s1
InChIKeyRZBRPHGLFWWUEG-MRXNPFEDSA-N
XLogP3.75
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-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 (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile?
The IUPAC name of (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile (CID 22082994) is (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile.
What is the SMILES notation for (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile?
The canonical SMILES for (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile is C[C@H]1NC(=O)Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC1=O.
What is the InChIKey of (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile?
The InChIKey is RZBRPHGLFWWUEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-16-26(33)30-23-4-2-3-18-7-8-21(11-22(18)23)34-24-9-17(5-6-19(24)12-27)14-31-15-28-13-20(31)10-25(32)29-16/h2-9,11,13,15-16H,10,14H2,1H3,(H,29,32)(H,30,33)/t16-/m1/s1.
What are the key properties of (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile?
(17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile has a molecular weight of 451.49 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-methyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile is sourced from PubChem (CID 22082994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).