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

C28H29N7O2S — CID 68543869

IUPAC2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(N3CCN(c4ccccn4)CC3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C28H29N7O2S/c1-17-18(2)38-28-25(17)26(30-22(16-24(36)37)27-32-31-19(3)35(27)28)20-7-9-21(10-8-20)33-12-14-34(15-13-33)23-6-4-5-11-29-23/h4-11,22H,12-16H2,1-3H3,(H,36,37)/t22-/m0/s1
InChIKeyOLFVMYFGDOHUOT-QFIPXVFZSA-N
MW527.65 g/mol
LogP4.34
Rot. Bonds5

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

2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 68543869) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
PubChem CID68543869
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC Name2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(N3CCN(c4ccccn4)CC3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C28H29N7O2S/c1-17-18(2)38-28-25(17)26(30-22(16-24(36)37)27-32-31-19(3)35(27)28)20-7-9-21(10-8-20)33-12-14-34(15-13-33)23-6-4-5-11-29-23/h4-11,22H,12-16H2,1-3H3,(H,36,37)/t22-/m0/s1
InChIKeyOLFVMYFGDOHUOT-QFIPXVFZSA-N
XLogP4.34
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[(9S)-7-(3-chlorophenyl)-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]acetic acid
CID 177319628
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
2-[(9S)-7-[4-(5-cyanothiophen-2-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]acetic acid
CID 68543364
2-[(9R)-7-(4-chlorophenyl)-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]acetamide
CID 124581723
tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070661
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-naphthalen-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91551718
1-[(9S)-7-[4-(2-aminoacetyl)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]propan-2-one
CID 118857743
2-[(9S)-7-(4-chlorophenyl)-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]-N-(cyclobutylmethyl)acetamide
CID 131977792
tert-butyl 2-[(9S)-7-(4-aminophenyl)-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]acetate
CID 139482487
6-hydroxyhexyl 2-[4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 163722802
2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid
CID 156821913
2-[7-(4-chlorophenyl)-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]-N-prop-2-ynylacetamide
CID 139036033

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The IUPAC name of 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 68543869) is 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.
What is the SMILES notation for 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The canonical SMILES for 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is Cc1sc2c(c1C)C(c1ccc(N3CCN(c4ccccn4)CC3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The InChIKey is OLFVMYFGDOHUOT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-17-18(2)38-28-25(17)26(30-22(16-24(36)37)27-32-31-19(3)35(27)28)20-7-9-21(10-8-20)33-12-14-34(15-13-33)23-6-4-5-11-29-23/h4-11,22H,12-16H2,1-3H3,(H,36,37)/t22-/m0/s1.
What are the key properties of 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 527.65 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-4,5,13-trimethyl-7-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 68543869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).