(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile

C24H24N6O2 — CID 122434397

IUPAC(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1(CCC1)C2=O
InChIInChI=1S/C24H24N6O2/c1-13-5-6-15-16(9-13)14(2)32-23-22(26)27-12-18(28-23)20-17(29-30(3)19(20)11-25)10-24(21(15)31)7-4-8-24/h5-6,9,12,14H,4,7-8,10H2,1-3H3,(H2,26,27)/t14-/m1/s1
InChIKeyZOKYOCVDZMNGHB-CQSZACIVSA-N
MW428.50 g/mol
LogP3.69
Rot. Bonds

About (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile

(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile (PubChem CID 122434397) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile
PubChem CID122434397
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1(CCC1)C2=O
InChIInChI=1S/C24H24N6O2/c1-13-5-6-15-16(9-13)14(2)32-23-22(26)27-12-18(28-23)20-17(29-30(3)19(20)11-25)10-24(21(15)31)7-4-8-24/h5-6,9,12,14H,4,7-8,10H2,1-3H3,(H2,26,27)/t14-/m1/s1
InChIKeyZOKYOCVDZMNGHB-CQSZACIVSA-N
XLogP3.69
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile?
The IUPAC name of (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile (CID 122434397) is (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1(CCC1)C2=O.
What is the InChIKey of (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile?
The InChIKey is ZOKYOCVDZMNGHB-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-13-5-6-15-16(9-13)14(2)32-23-22(26)27-12-18(28-23)20-17(29-30(3)19(20)11-25)10-24(21(15)31)7-4-8-24/h5-6,9,12,14H,4,7-8,10H2,1-3H3,(H2,26,27)/t14-/m1/s1.
What are the key properties of (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile?
(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile has a molecular weight of 428.50 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-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-8,1'-cyclobutane]-3-carbonitrile is sourced from PubChem (CID 122434397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).