16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene

C25H29N3 — CID 58189394

IUPAC16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene
SMILESCCc1ccc(-c2ccc3c(c2)nc2n3CC3CCC(C2)N3C2CCC2)cc1
InChIInChI=1S/C25H29N3/c1-2-17-6-8-18(9-7-17)19-10-13-24-23(14-19)26-25-15-21-11-12-22(16-27(24)25)28(21)20-4-3-5-20/h6-10,13-14,20-22H,2-5,11-12,15-16H2,1H3
InChIKeyMFANYAJBUAROOM-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.21
Rot. Bonds3

About 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene

16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene (PubChem CID 58189394) has the molecular formula C25H29N3 and a molecular weight of 371.53 g/mol. Its IUPAC name is 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene.

Molecular Properties

Compound Name16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene
PubChem CID58189394
Molecular FormulaC25H29N3
Molecular Weight371.53 g/mol
Exact Mass371.24
IUPAC Name16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene
SMILESCCc1ccc(-c2ccc3c(c2)nc2n3CC3CCC(C2)N3C2CCC2)cc1
InChIInChI=1S/C25H29N3/c1-2-17-6-8-18(9-7-17)19-10-13-24-23(14-19)26-25-15-21-11-12-22(16-27(24)25)28(21)20-4-3-5-20/h6-10,13-14,20-22H,2-5,11-12,15-16H2,1H3
InChIKeyMFANYAJBUAROOM-UHFFFAOYSA-N
XLogP5.21
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene?
The IUPAC name of 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene (CID 58189394) is 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene.
What is the SMILES notation for 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene?
The canonical SMILES for 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene is CCc1ccc(-c2ccc3c(c2)nc2n3CC3CCC(C2)N3C2CCC2)cc1.
What is the InChIKey of 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene?
The InChIKey is MFANYAJBUAROOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3/c1-2-17-6-8-18(9-7-17)19-10-13-24-23(14-19)26-25-15-21-11-12-22(16-27(24)25)28(21)20-4-3-5-20/h6-10,13-14,20-22H,2-5,11-12,15-16H2,1H3.
What are the key properties of 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene?
16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene has a molecular weight of 371.53 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclobutyl-7-(4-ethylphenyl)-3,10,16-triazatetracyclo[11.2.1.03,11.04,9]hexadeca-4(9),5,7,10-tetraene is sourced from PubChem (CID 58189394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).