methyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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

C41H41FN4O5 — CID 3247104

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C41H41FN4O5/c1-50-31-13-10-26(11-14-31)23-41(40(49)51-2)37-29(25-46(41)38(47)27-8-4-3-5-9-27)20-35-33(37)22-36(39(48)44-17-6-7-18-44)45(35)19-16-28-24-43-34-21-30(42)12-15-32(28)34/h3-5,8-15,21-22,24,29,37,43H,6-7,16-20,23,25H2,1-2H3/t29-,37+,41+/m0/s1
InChIKeyBKNCPHNRWRSOTI-JZIVADLGSA-N
MW688.80 g/mol
LogP6.16
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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-(6-fluoro-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 3247104) has the molecular formula C41H41FN4O5 and a molecular weight of 688.80 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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-(6-fluoro-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 CID3247104
Molecular FormulaC41H41FN4O5
Molecular Weight688.80 g/mol
Exact Mass688.31
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C41H41FN4O5/c1-50-31-13-10-26(11-14-31)23-41(40(49)51-2)37-29(25-46(41)38(47)27-8-4-3-5-9-27)20-35-33(37)22-36(39(48)44-17-6-7-18-44)45(35)19-16-28-24-43-34-21-30(42)12-15-32(28)34/h3-5,8-15,21-22,24,29,37,43H,6-7,16-20,23,25H2,1-2H3/t29-,37+,41+/m0/s1
InChIKeyBKNCPHNRWRSOTI-JZIVADLGSA-N
XLogP6.16
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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-(6-fluoro-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-(6-fluoro-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 3247104) is methyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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-(6-fluoro-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-(6-fluoro-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]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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 BKNCPHNRWRSOTI-JZIVADLGSA-N. The full InChI is InChI=1S/C41H41FN4O5/c1-50-31-13-10-26(11-14-31)23-41(40(49)51-2)37-29(25-46(41)38(47)27-8-4-3-5-9-27)20-35-33(37)22-36(39(48)44-17-6-7-18-44)45(35)19-16-28-24-43-34-21-30(42)12-15-32(28)34/h3-5,8-15,21-22,24,29,37,43H,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-(6-fluoro-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-(6-fluoro-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 688.80 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-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 3247104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).