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-methylpropanamide;trihydrochloride

C34H35Cl3N6O — CID 67502969

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-methylpropanamide;trihydrochloride
SMILESCC(C)C(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.Cl.Cl.Cl
InChIInChI=1S/C34H32N6O.3ClH/c1-21(2)33(41)37-25-16-12-22(13-17-25)29-30(23-10-14-24(15-11-23)34(35)18-6-19-34)40-28-9-5-20-36-31(28)38-27-8-4-3-7-26(27)32(40)39-29;;;/h3-5,7-17,20-21H,6,18-19,35H2,1-2H3,(H,36,38)(H,37,41);3*1H
InChIKeyYDLYGZQMWAAWSR-UHFFFAOYSA-N
MW650.05 g/mol
LogP8.52
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-methylpropanamide;trihydrochloride

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-methylpropanamide;trihydrochloride (PubChem CID 67502969) has the molecular formula C34H35Cl3N6O and a molecular weight of 650.05 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-methylpropanamide;trihydrochloride.

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-methylpropanamide;trihydrochloride
PubChem CID67502969
Molecular FormulaC34H35Cl3N6O
Molecular Weight650.05 g/mol
Exact Mass648.19
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-methylpropanamide;trihydrochloride
SMILESCC(C)C(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.Cl.Cl.Cl
InChIInChI=1S/C34H32N6O.3ClH/c1-21(2)33(41)37-25-16-12-22(13-17-25)29-30(23-10-14-24(15-11-23)34(35)18-6-19-34)40-28-9-5-20-36-31(28)38-27-8-4-3-7-26(27)32(40)39-29;;;/h3-5,7-17,20-21H,6,18-19,35H2,1-2H3,(H,36,38)(H,37,41);3*1H
InChIKeyYDLYGZQMWAAWSR-UHFFFAOYSA-N
XLogP8.52
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.05
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methylpropanamide;trihydrochloride 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-methylpropanamide;trihydrochloride?
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-methylpropanamide;trihydrochloride (CID 67502969) 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-methylpropanamide;trihydrochloride.
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-methylpropanamide;trihydrochloride?
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-methylpropanamide;trihydrochloride is CC(C)C(=O)Nc1ccc(-c2nc3n(c2-c2ccc(C4(N)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.Cl.Cl.Cl.
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-methylpropanamide;trihydrochloride?
The InChIKey is YDLYGZQMWAAWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O.3ClH/c1-21(2)33(41)37-25-16-12-22(13-17-25)29-30(23-10-14-24(15-11-23)34(35)18-6-19-34)40-28-9-5-20-36-31(28)38-27-8-4-3-7-26(27)32(40)39-29;;;/h3-5,7-17,20-21H,6,18-19,35H2,1-2H3,(H,36,38)(H,37,41);3*1H.
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-methylpropanamide;trihydrochloride?
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-methylpropanamide;trihydrochloride has a molecular weight of 650.05 g/mol, XLogP of 8.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylpropanamide;trihydrochloride is sourced from PubChem (CID 67502969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).