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

C39H41N3O7 — CID 3247097

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H41N3O7/c1-48-29-13-10-26(11-14-29)23-39(38(47)49-2)35-28(24-42(39)36(45)27-8-4-3-5-9-27)21-31-30(35)22-32(37(46)40-17-6-7-18-40)41(31)19-16-25-12-15-33(43)34(44)20-25/h3-5,8-15,20,22,28,35,43-44H,6-7,16-19,21,23-24H2,1-2H3/t28-,35+,39+/m0/s1
InChIKeyIOVKSLQPMLNGPI-SLPAIBBYSA-N
MW663.77 g/mol
LogP4.95
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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-(3,4-dihydroxyphenyl)ethyl]-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 3247097) has the molecular formula C39H41N3O7 and a molecular weight of 663.77 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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-(3,4-dihydroxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247097
Molecular FormulaC39H41N3O7
Molecular Weight663.77 g/mol
Exact Mass663.29
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C39H41N3O7/c1-48-29-13-10-26(11-14-29)23-39(38(47)49-2)35-28(24-42(39)36(45)27-8-4-3-5-9-27)21-31-30(35)22-32(37(46)40-17-6-7-18-40)41(31)19-16-25-12-15-33(43)34(44)20-25/h3-5,8-15,20,22,28,35,43-44H,6-7,16-19,21,23-24H2,1-2H3/t28-,35+,39+/m0/s1
InChIKeyIOVKSLQPMLNGPI-SLPAIBBYSA-N
XLogP4.95
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.77
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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-(3,4-dihydroxyphenyl)ethyl]-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-(3,4-dihydroxyphenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247097) is methyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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-(3,4-dihydroxyphenyl)ethyl]-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-(3,4-dihydroxyphenyl)ethyl]-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(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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 IOVKSLQPMLNGPI-SLPAIBBYSA-N. The full InChI is InChI=1S/C39H41N3O7/c1-48-29-13-10-26(11-14-29)23-39(38(47)49-2)35-28(24-42(39)36(45)27-8-4-3-5-9-27)21-31-30(35)22-32(37(46)40-17-6-7-18-40)41(31)19-16-25-12-15-33(43)34(44)20-25/h3-5,8-15,20,22,28,35,43-44H,6-7,16-19,21,23-24H2,1-2H3/t28-,35+,39+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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-(3,4-dihydroxyphenyl)ethyl]-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 663.77 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-9-[2-(3,4-dihydroxyphenyl)ethyl]-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 3247097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).