methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C41H42N4O6 — CID 3247101

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)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(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C41H42N4O6/c1-50-31-13-10-26(11-14-31)23-41(40(49)51-2)37-29(25-45(41)38(47)27-8-4-3-5-9-27)20-35-33(37)22-36(39(48)43-17-6-7-18-43)44(35)19-16-28-24-42-34-15-12-30(46)21-32(28)34/h3-5,8-15,21-22,24,29,37,42,46H,6-7,16-20,23,25H2,1-2H3/t29-,37+,41+/m0/s1
InChIKeyKBGODNRRRTZUEZ-JZIVADLGSA-N
MW686.81 g/mol
LogP5.73
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)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-(5-hydroxy-1H-indol-3-yl)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 3247101) has the molecular formula C41H42N4O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)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-(5-hydroxy-1H-indol-3-yl)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 CID3247101
Molecular FormulaC41H42N4O6
Molecular Weight686.81 g/mol
Exact Mass686.31
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)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(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C41H42N4O6/c1-50-31-13-10-26(11-14-31)23-41(40(49)51-2)37-29(25-45(41)38(47)27-8-4-3-5-9-27)20-35-33(37)22-36(39(48)43-17-6-7-18-43)44(35)19-16-28-24-42-34-15-12-30(46)21-32(28)34/h3-5,8-15,21-22,24,29,37,42,46H,6-7,16-20,23,25H2,1-2H3/t29-,37+,41+/m0/s1
InChIKeyKBGODNRRRTZUEZ-JZIVADLGSA-N
XLogP5.73
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)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-(5-hydroxy-1H-indol-3-yl)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-(5-hydroxy-1H-indol-3-yl)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 3247101) is methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)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-(5-hydroxy-1H-indol-3-yl)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-(5-hydroxy-1H-indol-3-yl)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(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)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 KBGODNRRRTZUEZ-JZIVADLGSA-N. The full InChI is InChI=1S/C41H42N4O6/c1-50-31-13-10-26(11-14-31)23-41(40(49)51-2)37-29(25-45(41)38(47)27-8-4-3-5-9-27)20-35-33(37)22-36(39(48)43-17-6-7-18-43)44(35)19-16-28-24-42-34-15-12-30(46)21-32(28)34/h3-5,8-15,21-22,24,29,37,42,46H,6-7,16-20,23,25H2,1-2H3/t29-,37+,41+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-hydroxy-1H-indol-3-yl)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-(5-hydroxy-1H-indol-3-yl)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 686.81 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 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-(5-hydroxy-1H-indol-3-yl)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 3247101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).