N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide

C34H32N6O2 — CID 67502649

IUPACN-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C34H32N6O2/c1-33(2,42)32(41)37-24-16-12-21(13-17-24)28-29(22-10-14-23(15-11-22)34(35)18-6-19-34)40-27-9-5-20-36-30(27)38-26-8-4-3-7-25(26)31(40)39-28/h3-5,7-17,20,42H,6,18-19,35H2,1-2H3,(H,36,38)(H,37,41)
InChIKeyAEJYENLQLFBPIB-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.37
Rot. Bonds5

About N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide

N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 67502649) has the molecular formula C34H32N6O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID67502649
Molecular FormulaC34H32N6O2
Molecular Weight556.67 g/mol
Exact Mass556.26
IUPAC NameN-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C34H32N6O2/c1-33(2,42)32(41)37-24-16-12-21(13-17-24)28-29(22-10-14-23(15-11-22)34(35)18-6-19-34)40-27-9-5-20-36-30(27)38-26-8-4-3-7-25(26)31(40)39-28/h3-5,7-17,20,42H,6,18-19,35H2,1-2H3,(H,36,38)(H,37,41)
InChIKeyAEJYENLQLFBPIB-UHFFFAOYSA-N
XLogP6.37
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide (CID 67502649) is N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.
What is the InChIKey of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is AEJYENLQLFBPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2/c1-33(2,42)32(41)37-24-16-12-21(13-17-24)28-29(22-10-14-23(15-11-22)34(35)18-6-19-34)40-27-9-5-20-36-30(27)38-26-8-4-3-7-25(26)31(40)39-28/h3-5,7-17,20,42H,6,18-19,35H2,1-2H3,(H,36,38)(H,37,41).
What are the key properties of N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide?
N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 556.67 g/mol, XLogP of 6.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 67502649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).