2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

C31H34N6O2S — CID 67446779

IUPAC2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
SMILESCc1sc2c(c1C)C(c1ccc(N3CCN(Cc4ccccc4)CC3)cc1)=N[C@@H](C(C)C(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C31H34N6O2S/c1-19-21(3)40-30-26(19)28(32-27(20(2)31(38)39)29-34-33-22(4)37(29)30)24-10-12-25(13-11-24)36-16-14-35(15-17-36)18-23-8-6-5-7-9-23/h5-13,20,27H,14-18H2,1-4H3,(H,38,39)/t20?,27-/m0/s1
InChIKeyHPIAAZXPEHBCGS-OHMHCFLMSA-N
MW554.72 g/mol
LogP5.19
Rot. Bonds6

About 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid (PubChem CID 67446779) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid.

Molecular Properties

Compound Name2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
PubChem CID67446779
Molecular FormulaC31H34N6O2S
Molecular Weight554.72 g/mol
Exact Mass554.25
IUPAC Name2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
SMILESCc1sc2c(c1C)C(c1ccc(N3CCN(Cc4ccccc4)CC3)cc1)=N[C@@H](C(C)C(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C31H34N6O2S/c1-19-21(3)40-30-26(19)28(32-27(20(2)31(38)39)29-34-33-22(4)37(29)30)24-10-12-25(13-11-24)36-16-14-35(15-17-36)18-23-8-6-5-7-9-23/h5-13,20,27H,14-18H2,1-4H3,(H,38,39)/t20?,27-/m0/s1
InChIKeyHPIAAZXPEHBCGS-OHMHCFLMSA-N
XLogP5.19
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The IUPAC name of 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid (CID 67446779) is 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid.
What is the SMILES notation for 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The canonical SMILES for 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid is Cc1sc2c(c1C)C(c1ccc(N3CCN(Cc4ccccc4)CC3)cc1)=N[C@@H](C(C)C(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The InChIKey is HPIAAZXPEHBCGS-OHMHCFLMSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-19-21(3)40-30-26(19)28(32-27(20(2)31(38)39)29-34-33-22(4)37(29)30)24-10-12-25(13-11-24)36-16-14-35(15-17-36)18-23-8-6-5-7-9-23/h5-13,20,27H,14-18H2,1-4H3,(H,38,39)/t20?,27-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid has a molecular weight of 554.72 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-(4-benzylpiperazin-1-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid is sourced from PubChem (CID 67446779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).