4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile

C27H25N5 — CID 130191834

IUPAC4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile
SMILESCc1cnc2n1-c1ccc(N3CC[C@@H](C)C3)cc1Cn1cc(-c3ccc(C#N)cc3)cc1-2
InChIInChI=1S/C27H25N5/c1-18-9-10-30(15-18)24-7-8-25-23(11-24)17-31-16-22(21-5-3-20(13-28)4-6-21)12-26(31)27-29-14-19(2)32(25)27/h3-8,11-12,14,16,18H,9-10,15,17H2,1-2H3/t18-/m1/s1
InChIKeyAOMRWTUZLXCYBG-GOSISDBHSA-N
MW419.53 g/mol
LogP5.40
Rot. Bonds2

About 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile

4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile (PubChem CID 130191834) has the molecular formula C27H25N5 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile
PubChem CID130191834
Molecular FormulaC27H25N5
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC Name4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile
SMILESCc1cnc2n1-c1ccc(N3CC[C@@H](C)C3)cc1Cn1cc(-c3ccc(C#N)cc3)cc1-2
InChIInChI=1S/C27H25N5/c1-18-9-10-30(15-18)24-7-8-25-23(11-24)17-31-16-22(21-5-3-20(13-28)4-6-21)12-26(31)27-29-14-19(2)32(25)27/h3-8,11-12,14,16,18H,9-10,15,17H2,1-2H3/t18-/m1/s1
InChIKeyAOMRWTUZLXCYBG-GOSISDBHSA-N
XLogP5.40
TPSA49.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile?
The IUPAC name of 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile (CID 130191834) is 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile?
The canonical SMILES for 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile is Cc1cnc2n1-c1ccc(N3CC[C@@H](C)C3)cc1Cn1cc(-c3ccc(C#N)cc3)cc1-2.
What is the InChIKey of 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile?
The InChIKey is AOMRWTUZLXCYBG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25N5/c1-18-9-10-30(15-18)24-7-8-25-23(11-24)17-31-16-22(21-5-3-20(13-28)4-6-21)12-26(31)27-29-14-19(2)32(25)27/h3-8,11-12,14,16,18H,9-10,15,17H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile?
4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile has a molecular weight of 419.53 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile is sourced from PubChem (CID 130191834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).