(9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene

C32H31N3S — CID 71104375

IUPAC(9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene
SMILESc1ccc(CN2CCC34c5ccccc5N[C@@H]3NC([C@@H](Sc3ccccc3)c3ccccc3)C24)cc1
InChIInChI=1S/C32H31N3S/c1-4-12-23(13-5-1)22-35-21-20-32-26-18-10-11-19-27(26)33-31(32)34-28(30(32)35)29(24-14-6-2-7-15-24)36-25-16-8-3-9-17-25/h1-19,28-31,33-34H,20-22H2/t28?,29-,30?,31+,32?/m0/s1
InChIKeyRILJPLZHGUHZLC-YQCVNLRYSA-N
MW489.69 g/mol
LogP6.46
Rot. Bonds6

About (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene

(9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene (PubChem CID 71104375) has the molecular formula C32H31N3S and a molecular weight of 489.69 g/mol. Its IUPAC name is (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name(9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene
PubChem CID71104375
Molecular FormulaC32H31N3S
Molecular Weight489.69 g/mol
Exact Mass489.22
IUPAC Name(9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene
SMILESc1ccc(CN2CCC34c5ccccc5N[C@@H]3NC([C@@H](Sc3ccccc3)c3ccccc3)C24)cc1
InChIInChI=1S/C32H31N3S/c1-4-12-23(13-5-1)22-35-21-20-32-26-18-10-11-19-27(26)33-31(32)34-28(30(32)35)29(24-14-6-2-7-15-24)36-25-16-8-3-9-17-25/h1-19,28-31,33-34H,20-22H2/t28?,29-,30?,31+,32?/m0/s1
InChIKeyRILJPLZHGUHZLC-YQCVNLRYSA-N
XLogP6.46
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene with MolForge

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Related Compounds

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CID 59620902
(1S,12R)-14-benzyl-12-phenyl-8,10,14-triazapentacyclo[7.7.0.01,13.02,7.010,12]hexadeca-2,4,6-triene
CID 24997591
(3R)-3-[(2R)-1-benzylazetidin-2-yl]-3-phenylsulfanylpropan-1-ol
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4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-2,3-dihydro-1H-isoquinoline
CID 145397347
methyl (3aR,4R,11bS)-4-[(1R,2R)-2-(acetyloxymethyl)cyclopentyl]-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene?
The IUPAC name of (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene (CID 71104375) is (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene is c1ccc(CN2CCC34c5ccccc5N[C@@H]3NC([C@@H](Sc3ccccc3)c3ccccc3)C24)cc1.
What is the InChIKey of (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene?
The InChIKey is RILJPLZHGUHZLC-YQCVNLRYSA-N. The full InChI is InChI=1S/C32H31N3S/c1-4-12-23(13-5-1)22-35-21-20-32-26-18-10-11-19-27(26)33-31(32)34-28(30(32)35)29(24-14-6-2-7-15-24)36-25-16-8-3-9-17-25/h1-19,28-31,33-34H,20-22H2/t28?,29-,30?,31+,32?/m0/s1.
What are the key properties of (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene?
(9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene has a molecular weight of 489.69 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13-benzyl-11-[(S)-phenyl(phenylsulfanyl)methyl]-8,10,13-triazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 71104375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).