7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile

C23H20N4 — CID 7120150

IUPAC7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
SMILESCc1c2c(n3c(nc4ccccc43)c1C#N)N([C@H](C)c1ccccc1)CC2
InChIInChI=1S/C23H20N4/c1-15-18-12-13-26(16(2)17-8-4-3-5-9-17)23(18)27-21-11-7-6-10-20(21)25-22(27)19(15)14-24/h3-11,16H,12-13H2,1-2H3/t16-/m1/s1
InChIKeyAEOYRDWIWWOEIY-MRXNPFEDSA-N
MW352.44 g/mol
LogP4.79
Rot. Bonds2

About 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile

7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile (PubChem CID 7120150) has the molecular formula C23H20N4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile.

Molecular Properties

Compound Name7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
PubChem CID7120150
Molecular FormulaC23H20N4
Molecular Weight352.44 g/mol
Exact Mass352.17
IUPAC Name7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
SMILESCc1c2c(n3c(nc4ccccc43)c1C#N)N([C@H](C)c1ccccc1)CC2
InChIInChI=1S/C23H20N4/c1-15-18-12-13-26(16(2)17-8-4-3-5-9-17)23(18)27-21-11-7-6-10-20(21)25-22(27)19(15)14-24/h3-11,16H,12-13H2,1-2H3/t16-/m1/s1
InChIKeyAEOYRDWIWWOEIY-MRXNPFEDSA-N
XLogP4.79
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile?
The IUPAC name of 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile (CID 7120150) is 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile.
What is the SMILES notation for 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile?
The canonical SMILES for 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile is Cc1c2c(n3c(nc4ccccc43)c1C#N)N([C@H](C)c1ccccc1)CC2.
What is the InChIKey of 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile?
The InChIKey is AEOYRDWIWWOEIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20N4/c1-15-18-12-13-26(16(2)17-8-4-3-5-9-17)23(18)27-21-11-7-6-10-20(21)25-22(27)19(15)14-24/h3-11,16H,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile?
7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile is sourced from PubChem (CID 7120150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).