(1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile

C21H19N3O2 — CID 143681011

IUPAC(1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile
SMILESC#C[C@@]12CCC3[C@](C)(Cc4cnoc4[C@@]3(C)C#N)C1=Cc1oncc1C2
InChIInChI=1S/C21H19N3O2/c1-4-21-6-5-16-19(2,17(21)7-15-13(9-21)10-23-25-15)8-14-11-24-26-18(14)20(16,3)12-22/h1,7,10-11,16H,5-6,8-9H2,2-3H3/t16?,19-,20-,21-/m0/s1
InChIKeyACXTXIGQHNIQRQ-MMNQRDBTSA-N
MW345.40 g/mol
LogP3.68
Rot. Bonds

About (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile

(1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile (PubChem CID 143681011) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile.

Molecular Properties

Compound Name(1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile
PubChem CID143681011
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile
SMILESC#C[C@@]12CCC3[C@](C)(Cc4cnoc4[C@@]3(C)C#N)C1=Cc1oncc1C2
InChIInChI=1S/C21H19N3O2/c1-4-21-6-5-16-19(2,17(21)7-15-13(9-21)10-23-25-15)8-14-11-24-26-18(14)20(16,3)12-22/h1,7,10-11,16H,5-6,8-9H2,2-3H3/t16?,19-,20-,21-/m0/s1
InChIKeyACXTXIGQHNIQRQ-MMNQRDBTSA-N
XLogP3.68
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile?
The IUPAC name of (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile (CID 143681011) is (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile.
What is the SMILES notation for (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile?
The canonical SMILES for (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile is C#C[C@@]12CCC3[C@](C)(Cc4cnoc4[C@@]3(C)C#N)C1=Cc1oncc1C2.
What is the InChIKey of (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile?
The InChIKey is ACXTXIGQHNIQRQ-MMNQRDBTSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-4-21-6-5-16-19(2,17(21)7-15-13(9-21)10-23-25-15)8-14-11-24-26-18(14)20(16,3)12-22/h1,7,10-11,16H,5-6,8-9H2,2-3H3/t16?,19-,20-,21-/m0/s1.
What are the key properties of (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile?
(1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,14R)-10-ethynyl-1,14-dimethyl-5,16-dioxa-6,17-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-2,4(8),6,15(19),17-pentaene-14-carbonitrile is sourced from PubChem (CID 143681011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).