[1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid

C25H21N5O2 — CID 67504236

IUPAC[1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3cnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C25H21N5O2/c31-24(32)29-25(12-4-13-25)17-10-8-16(9-11-17)21-15-27-23-18-5-1-2-6-19(18)28-22-20(30(21)23)7-3-14-26-22/h1-3,5-11,14-15,29H,4,12-13H2,(H,26,28)(H,31,32)
InChIKeyBOTGQYOOZGKSNQ-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.31
Rot. Bonds3

About [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid

[1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 67504236) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID67504236
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name[1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3cnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C25H21N5O2/c31-24(32)29-25(12-4-13-25)17-10-8-16(9-11-17)21-15-27-23-18-5-1-2-6-19(18)28-22-20(30(21)23)7-3-14-26-22/h1-3,5-11,14-15,29H,4,12-13H2,(H,26,28)(H,31,32)
InChIKeyBOTGQYOOZGKSNQ-UHFFFAOYSA-N
XLogP5.31
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid (CID 67504236) is [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-c3cnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is BOTGQYOOZGKSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c31-24(32)29-25(12-4-13-25)17-10-8-16(9-11-17)21-15-27-23-18-5-1-2-6-19(18)28-22-20(30(21)23)7-3-14-26-22/h1-3,5-11,14-15,29H,4,12-13H2,(H,26,28)(H,31,32).
What are the key properties of [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid?
[1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 423.48 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67504236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).