(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile

C23H23N5O4 — CID 122434231

IUPAC(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(COC1)O2
InChIInChI=1S/C23H23N5O4/c1-13-4-5-18-16(6-13)14(2)31-19-7-15(9-26-21(19)25)20-17(8-24)28(3)27-22(20)30-12-23(32-18)10-29-11-23/h4-7,9,14H,10-12H2,1-3H3,(H2,25,26)/t14-/m1/s1
InChIKeyFEHZQCOLGIWMBL-CQSZACIVSA-N
MW433.47 g/mol
LogP2.92
Rot. Bonds

About (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile

(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile (PubChem CID 122434231) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile
PubChem CID122434231
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(COC1)O2
InChIInChI=1S/C23H23N5O4/c1-13-4-5-18-16(6-13)14(2)31-19-7-15(9-26-21(19)25)20-17(8-24)28(3)27-22(20)30-12-23(32-18)10-29-11-23/h4-7,9,14H,10-12H2,1-3H3,(H2,25,26)/t14-/m1/s1
InChIKeyFEHZQCOLGIWMBL-CQSZACIVSA-N
XLogP2.92
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?
The IUPAC name of (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile (CID 122434231) is (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile.
What is the SMILES notation for (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OCC1(COC1)O2.
What is the InChIKey of (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?
The InChIKey is FEHZQCOLGIWMBL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-13-4-5-18-16(6-13)14(2)31-19-7-15(9-26-21(19)25)20-17(8-24)28(3)27-22(20)30-12-23(32-18)10-29-11-23/h4-7,9,14H,10-12H2,1-3H3,(H2,25,26)/t14-/m1/s1.
What are the key properties of (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?
(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile has a molecular weight of 433.47 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile is sourced from PubChem (CID 122434231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).