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

C22H23N5O2S — CID 118857743

IUPAC1-[(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
SMILESCC(=O)C[C@@H]1N=C(c2ccc(C(=O)CN)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C22H23N5O2S/c1-11(28)9-17-21-26-25-14(4)27(21)22-19(12(2)13(3)30-22)20(24-17)16-7-5-15(6-8-16)18(29)10-23/h5-8,17H,9-10,23H2,1-4H3/t17-/m0/s1
InChIKeyVPEPMKDDRZLEQJ-KRWDZBQOSA-N
MW421.53 g/mol
LogP3.27
Rot. Bonds5

About 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

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 (PubChem CID 118857743) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID118857743
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[(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
SMILESCC(=O)C[C@@H]1N=C(c2ccc(C(=O)CN)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C22H23N5O2S/c1-11(28)9-17-21-26-25-14(4)27(21)22-19(12(2)13(3)30-22)20(24-17)16-7-5-15(6-8-16)18(29)10-23/h5-8,17H,9-10,23H2,1-4H3/t17-/m0/s1
InChIKeyVPEPMKDDRZLEQJ-KRWDZBQOSA-N
XLogP3.27
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[(9S)-7-(4-fluorophenyl)-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;propane
CID 145261812
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
2-(4,5,13-trimethyl-7-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 149476718
2-[(9S)-7-[4-(3-aminoprop-1-ynyl)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 166652772
4-[(9S)-9-[2-[2-(dimethylamino)ethoxy]-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]benzoic acid
CID 150354977
(1-aminoethylideneamino) 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]acetate
CID 159516094
methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
1-[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]-3-methylbutan-2-one
CID 78051166
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
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
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-ethylacetamide
CID 19704975
1-[(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]-3-methylbutan-2-one;methane
CID 165066753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C[C@@H]1N=C(c2ccc(C(=O)CN)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 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?
The InChIKey is VPEPMKDDRZLEQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-11(28)9-17-21-26-25-14(4)27(21)22-19(12(2)13(3)30-22)20(24-17)16-7-5-15(6-8-16)18(29)10-23/h5-8,17H,9-10,23H2,1-4H3/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118857743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).