(1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile

C24H29N3O3 — CID 162867050

IUPAC(1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
SMILESCOc1cc2c(cc1OC)[C@]13CC[C@H]4C(=CCO[C@H]5CCN2[C@H]1[C@H]54)CN(C#N)CC3
InChIInChI=1S/C24H29N3O3/c1-28-20-11-17-18(12-21(20)29-2)27-8-4-19-22-16-3-6-24(17,23(22)27)7-9-26(14-25)13-15(16)5-10-30-19/h5,11-12,16,19,22-23H,3-4,6-10,13H2,1-2H3/t16-,19-,22-,23-,24+/m0/s1
InChIKeyAGGOIZXUFZURQH-SHWJQXDKSA-N
MW407.51 g/mol
LogP3.07
Rot. Bonds2

About (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile

(1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile (PubChem CID 162867050) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile.

Molecular Properties

Compound Name(1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
PubChem CID162867050
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
SMILESCOc1cc2c(cc1OC)[C@]13CC[C@H]4C(=CCO[C@H]5CCN2[C@H]1[C@H]54)CN(C#N)CC3
InChIInChI=1S/C24H29N3O3/c1-28-20-11-17-18(12-21(20)29-2)27-8-4-19-22-16-3-6-24(17,23(22)27)7-9-26(14-25)13-15(16)5-10-30-19/h5,11-12,16,19,22-23H,3-4,6-10,13H2,1-2H3/t16-,19-,22-,23-,24+/m0/s1
InChIKeyAGGOIZXUFZURQH-SHWJQXDKSA-N
XLogP3.07
TPSA57.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile?
The IUPAC name of (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile (CID 162867050) is (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile.
What is the SMILES notation for (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile?
The canonical SMILES for (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile is COc1cc2c(cc1OC)[C@]13CC[C@H]4C(=CCO[C@H]5CCN2[C@H]1[C@H]54)CN(C#N)CC3.
What is the InChIKey of (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile?
The InChIKey is AGGOIZXUFZURQH-SHWJQXDKSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-28-20-11-17-18(12-21(20)29-2)27-8-4-19-22-16-3-6-24(17,23(22)27)7-9-26(14-25)13-15(16)5-10-30-19/h5,11-12,16,19,22-23H,3-4,6-10,13H2,1-2H3/t16-,19-,22-,23-,24+/m0/s1.
What are the key properties of (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile?
(1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile has a molecular weight of 407.51 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,22R,23R,24S)-16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile is sourced from PubChem (CID 162867050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).