methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C36H36BrN3O5S — CID 3247093

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H36BrN3O5S/c1-44-27-12-10-23(11-13-27)20-36(35(43)45-2)31-26(22-40(36)33(41)24-8-4-3-5-9-24)18-29-28(31)19-30(34(42)38-15-6-7-16-38)39(29)21-25-14-17-46-32(25)37/h3-5,8-14,17,19,26,31H,6-7,15-16,18,20-22H2,1-2H3/t26-,31+,36+/m0/s1
InChIKeyTVSHQCGBSBQDCE-IDJVADSYSA-N
MW702.67 g/mol
LogP6.17
Rot. Bonds8

About methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247093) has the molecular formula C36H36BrN3O5S and a molecular weight of 702.67 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247093
Molecular FormulaC36H36BrN3O5S
Molecular Weight702.67 g/mol
Exact Mass701.16
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C36H36BrN3O5S/c1-44-27-12-10-23(11-13-27)20-36(35(43)45-2)31-26(22-40(36)33(41)24-8-4-3-5-9-24)18-29-28(31)19-30(34(42)38-15-6-7-16-38)39(29)21-25-14-17-46-32(25)37/h3-5,8-14,17,19,26,31H,6-7,15-16,18,20-22H2,1-2H3/t26-,31+,36+/m0/s1
InChIKeyTVSHQCGBSBQDCE-IDJVADSYSA-N
XLogP6.17
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.67
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The IUPAC name of methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247093) is methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The canonical SMILES for methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is TVSHQCGBSBQDCE-IDJVADSYSA-N. The full InChI is InChI=1S/C36H36BrN3O5S/c1-44-27-12-10-23(11-13-27)20-36(35(43)45-2)31-26(22-40(36)33(41)24-8-4-3-5-9-24)18-29-28(31)19-30(34(42)38-15-6-7-16-38)39(29)21-25-14-17-46-32(25)37/h3-5,8-14,17,19,26,31H,6-7,15-16,18,20-22H2,1-2H3/t26-,31+,36+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 702.67 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-9-[(2-bromothiophen-3-yl)methyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).