N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C29H27N5OS — CID 53317504

IUPACN-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCOc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H27N5OS/c1-19-17-34(18-31-19)23-13-11-20(15-24(23)35-2)12-14-26-32-28(30-16-21-7-4-3-5-8-21)27-22-9-6-10-25(22)36-29(27)33-26/h3-5,7-8,11-15,17-18H,6,9-10,16H2,1-2H3,(H,30,32,33)/b14-12+
InChIKeyABUSVPPSVYCGDS-WYMLVPIESA-N
MW493.64 g/mol
LogP6.47
Rot. Bonds7

About N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 53317504) has the molecular formula C29H27N5OS and a molecular weight of 493.64 g/mol. Its IUPAC name is N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID53317504
Molecular FormulaC29H27N5OS
Molecular Weight493.64 g/mol
Exact Mass493.19
IUPAC NameN-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCOc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H27N5OS/c1-19-17-34(18-31-19)23-13-11-20(15-24(23)35-2)12-14-26-32-28(30-16-21-7-4-3-5-8-21)27-22-9-6-10-25(22)36-29(27)33-26/h3-5,7-8,11-15,17-18H,6,9-10,16H2,1-2H3,(H,30,32,33)/b14-12+
InChIKeyABUSVPPSVYCGDS-WYMLVPIESA-N
XLogP6.47
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 53317504) is N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is COc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1.
What is the InChIKey of N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is ABUSVPPSVYCGDS-WYMLVPIESA-N. The full InChI is InChI=1S/C29H27N5OS/c1-19-17-34(18-31-19)23-13-11-20(15-24(23)35-2)12-14-26-32-28(30-16-21-7-4-3-5-8-21)27-22-9-6-10-25(22)36-29(27)33-26/h3-5,7-8,11-15,17-18H,6,9-10,16H2,1-2H3,(H,30,32,33)/b14-12+.
What are the key properties of N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 493.64 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-10-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 53317504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).