(1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile

C24H27N3O3S — CID 163932272

IUPAC(1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile
SMILESCO[C@@H]1[C@@H](C)C[C@@]23Cc4ccc(C#N)cc4[C@]24NC(=S)N(C[C@]2(C)OCC2[C@@H]1C3)C4=O
InChIInChI=1S/C24H27N3O3S/c1-13-7-23-8-15-5-4-14(10-25)6-17(15)24(23)20(28)27(21(31)26-24)12-22(2)18(11-30-22)16(9-23)19(13)29-3/h4-6,13,16,18-19H,7-9,11-12H2,1-3H3,(H,26,31)/t13-,16-,18?,19+,22-,23-,24+/m0/s1
InChIKeyRJRNUYUKIHOSEZ-SFSACYJKSA-N
MW437.57 g/mol
LogP2.49
Rot. Bonds1

About (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile

(1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile (PubChem CID 163932272) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile.

Molecular Properties

Compound Name(1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile
PubChem CID163932272
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile
SMILESCO[C@@H]1[C@@H](C)C[C@@]23Cc4ccc(C#N)cc4[C@]24NC(=S)N(C[C@]2(C)OCC2[C@@H]1C3)C4=O
InChIInChI=1S/C24H27N3O3S/c1-13-7-23-8-15-5-4-14(10-25)6-17(15)24(23)20(28)27(21(31)26-24)12-22(2)18(11-30-22)16(9-23)19(13)29-3/h4-6,13,16,18-19H,7-9,11-12H2,1-3H3,(H,26,31)/t13-,16-,18?,19+,22-,23-,24+/m0/s1
InChIKeyRJRNUYUKIHOSEZ-SFSACYJKSA-N
XLogP2.49
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile?
The IUPAC name of (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile (CID 163932272) is (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile.
What is the SMILES notation for (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile?
The canonical SMILES for (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile is CO[C@@H]1[C@@H](C)C[C@@]23Cc4ccc(C#N)cc4[C@]24NC(=S)N(C[C@]2(C)OCC2[C@@H]1C3)C4=O.
What is the InChIKey of (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile?
The InChIKey is RJRNUYUKIHOSEZ-SFSACYJKSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-13-7-23-8-15-5-4-14(10-25)6-17(15)24(23)20(28)27(21(31)26-24)12-22(2)18(11-30-22)16(9-23)19(13)29-3/h4-6,13,16,18-19H,7-9,11-12H2,1-3H3,(H,26,31)/t13-,16-,18?,19+,22-,23-,24+/m0/s1.
What are the key properties of (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile?
(1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile has a molecular weight of 437.57 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,14R,18S,19R,20S)-19-methoxy-14,20-dimethyl-23-oxo-11-sulfanylidene-15-oxa-10,12-diazahexacyclo[16.3.1.19,12.01,9.03,8.014,17]tricosa-3(8),4,6-triene-6-carbonitrile is sourced from PubChem (CID 163932272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).