(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile

C22H20N6O4 — CID 122434411

IUPAC(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O
InChIInChI=1S/C22H20N6O4/c1-11-4-5-13-14(6-11)12(2)31-21-19(24)25-8-15(26-21)17-16(7-23)28(3)27-20(17)32-22(18(13)29)9-30-10-22/h4-6,8,12H,9-10H2,1-3H3,(H2,24,25)/t12-/m1/s1
InChIKeyQVOPKELGCWDITK-GFCCVEGCSA-N
MW432.44 g/mol
LogP2.12
Rot. Bonds

About (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile

(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile (PubChem CID 122434411) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
PubChem CID122434411
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O
InChIInChI=1S/C22H20N6O4/c1-11-4-5-13-14(6-11)12(2)31-21-19(24)25-8-15(26-21)17-16(7-23)28(3)27-20(17)32-22(18(13)29)9-30-10-22/h4-6,8,12H,9-10H2,1-3H3,(H2,24,25)/t12-/m1/s1
InChIKeyQVOPKELGCWDITK-GFCCVEGCSA-N
XLogP2.12
TPSA138.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-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 (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile?
The IUPAC name of (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile (CID 122434411) is (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC1(COC1)C2=O.
What is the InChIKey of (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile?
The InChIKey is QVOPKELGCWDITK-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-11-4-5-13-14(6-11)12(2)31-21-19(24)25-8-15(26-21)17-16(7-23)28(3)27-20(17)32-22(18(13)29)9-30-10-22/h4-6,8,12H,9-10H2,1-3H3,(H2,24,25)/t12-/m1/s1.
What are the key properties of (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile?
(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile has a molecular weight of 432.44 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile is sourced from PubChem (CID 122434411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).