methyl 2-[(9S)-7-[4-(benzylamino)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]acetate

C27H27N5O2S — CID 15978964

IUPACmethyl 2-[(9S)-7-[4-(benzylamino)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]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(NCc3ccccc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H27N5O2S/c1-16-17(2)35-27-24(16)25(29-22(14-23(33)34-4)26-31-30-18(3)32(26)27)20-10-12-21(13-11-20)28-15-19-8-6-5-7-9-19/h5-13,22,28H,14-15H2,1-4H3/t22-/m0/s1
InChIKeyFOKWGPXYCGQWPL-QFIPXVFZSA-N
MW485.61 g/mol
LogP5.32
Rot. Bonds6

About methyl 2-[(9S)-7-[4-(benzylamino)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]acetate

methyl 2-[(9S)-7-[4-(benzylamino)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]acetate (PubChem CID 15978964) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-(benzylamino)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]acetate.

Molecular Properties

Compound Namemethyl 2-[(9S)-7-[4-(benzylamino)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]acetate
PubChem CID15978964
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Namemethyl 2-[(9S)-7-[4-(benzylamino)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]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(NCc3ccccc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H27N5O2S/c1-16-17(2)35-27-24(16)25(29-22(14-23(33)34-4)26-31-30-18(3)32(26)27)20-10-12-21(13-11-20)28-15-19-8-6-5-7-9-19/h5-13,22,28H,14-15H2,1-4H3/t22-/m0/s1
InChIKeyFOKWGPXYCGQWPL-QFIPXVFZSA-N
XLogP5.32
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(9S)-7-[4-(benzylamino)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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-(benzylamino)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]acetate?
The IUPAC name of methyl 2-[(9S)-7-[4-(benzylamino)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]acetate (CID 15978964) is methyl 2-[(9S)-7-[4-(benzylamino)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]acetate.
What is the SMILES notation for methyl 2-[(9S)-7-[4-(benzylamino)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]acetate?
The canonical SMILES for methyl 2-[(9S)-7-[4-(benzylamino)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]acetate is COC(=O)C[C@@H]1N=C(c2ccc(NCc3ccccc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-7-[4-(benzylamino)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]acetate?
The InChIKey is FOKWGPXYCGQWPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-16-17(2)35-27-24(16)25(29-22(14-23(33)34-4)26-31-30-18(3)32(26)27)20-10-12-21(13-11-20)28-15-19-8-6-5-7-9-19/h5-13,22,28H,14-15H2,1-4H3/t22-/m0/s1.
What are the key properties of methyl 2-[(9S)-7-[4-(benzylamino)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]acetate?
methyl 2-[(9S)-7-[4-(benzylamino)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]acetate has a molecular weight of 485.61 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-[4-(benzylamino)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]acetate is sourced from PubChem (CID 15978964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).