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

C26H27N5O3S — CID 91599300

IUPACmethyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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(NCc3ccc(C)o3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C26H27N5O3S/c1-14-6-11-20(34-14)13-27-19-9-7-18(8-10-19)24-23-15(2)16(3)35-26(23)31-17(4)29-30-25(31)21(28-24)12-22(32)33-5/h6-11,21,27H,12-13H2,1-5H3/t21-/m0/s1
InChIKeyDHKRMHBVJOJVEH-NRFANRHFSA-N
MW489.60 g/mol
LogP5.22
Rot. Bonds6

About methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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 91599300) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID91599300
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Namemethyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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(NCc3ccc(C)o3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C26H27N5O3S/c1-14-6-11-20(34-14)13-27-19-9-7-18(8-10-19)24-23-15(2)16(3)35-26(23)31-17(4)29-30-25(31)21(28-24)12-22(32)33-5/h6-11,21,27H,12-13H2,1-5H3/t21-/m0/s1
InChIKeyDHKRMHBVJOJVEH-NRFANRHFSA-N
XLogP5.22
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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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Related Compounds

methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91407709
methyl 2-[(9S)-7-[4-(4-methoxyphenyl)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 91161218
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
methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-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]acetate
CID 91169410
2-[(9S)-7-[4-[(4-methoxyphenyl)methylamino]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 67443922
methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(4-phenylbutylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90773631
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-thiophen-3-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 90887081
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]acetic acid
CID 67446034
5-[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]pyridine-2-carboxylic acid
CID 156822075
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
methyl 2-[(9S)-7-[4-(2-cyanopyrimidin-4-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]acetate
CID 90884757
tert-butyl 5-[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]pyrazine-2-carboxylate
CID 156821999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 91599300) is methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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(NCc3ccc(C)o3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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 DHKRMHBVJOJVEH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-14-6-11-20(34-14)13-27-19-9-7-18(8-10-19)24-23-15(2)16(3)35-26(23)31-17(4)29-30-25(31)21(28-24)12-22(32)33-5/h6-11,21,27H,12-13H2,1-5H3/t21-/m0/s1.
What are the key properties of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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 489.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-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 91599300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).