(3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile

C25H19N3 — CID 53388452

IUPAC(3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile
SMILESN#C[C@@H]1[C@@H](C#N)[C@H](c2ccccc2)N2c3ccccc3Cc3ccccc3[C@H]12
InChIInChI=1S/C25H19N3/c26-15-21-22(16-27)25-20-12-6-4-10-18(20)14-19-11-5-7-13-23(19)28(25)24(21)17-8-2-1-3-9-17/h1-13,21-22,24-25H,14H2/t21-,22-,24+,25-/m1/s1
InChIKeyMIORPWOYBYWDOP-YQIMAOPZSA-N
MW361.45 g/mol
LogP5.17
Rot. Bonds1

About (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile

(3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile (PubChem CID 53388452) has the molecular formula C25H19N3 and a molecular weight of 361.45 g/mol. Its IUPAC name is (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile
PubChem CID53388452
Molecular FormulaC25H19N3
Molecular Weight361.45 g/mol
Exact Mass361.16
IUPAC Name(3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile
SMILESN#C[C@@H]1[C@@H](C#N)[C@H](c2ccccc2)N2c3ccccc3Cc3ccccc3[C@H]12
InChIInChI=1S/C25H19N3/c26-15-21-22(16-27)25-20-12-6-4-10-18(20)14-19-11-5-7-13-23(19)28(25)24(21)17-8-2-1-3-9-17/h1-13,21-22,24-25H,14H2/t21-,22-,24+,25-/m1/s1
InChIKeyMIORPWOYBYWDOP-YQIMAOPZSA-N
XLogP5.17
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile?
The IUPAC name of (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile (CID 53388452) is (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile.
What is the SMILES notation for (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile?
The canonical SMILES for (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile is N#C[C@@H]1[C@@H](C#N)[C@H](c2ccccc2)N2c3ccccc3Cc3ccccc3[C@H]12.
What is the InChIKey of (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile?
The InChIKey is MIORPWOYBYWDOP-YQIMAOPZSA-N. The full InChI is InChI=1S/C25H19N3/c26-15-21-22(16-27)25-20-12-6-4-10-18(20)14-19-11-5-7-13-23(19)28(25)24(21)17-8-2-1-3-9-17/h1-13,21-22,24-25H,14H2/t21-,22-,24+,25-/m1/s1.
What are the key properties of (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile?
(3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile has a molecular weight of 361.45 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-3-phenyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-4,5-dicarbonitrile is sourced from PubChem (CID 53388452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).