methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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

C42H44N4O6 — CID 3247092

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C42H44N4O6/c1-50-31-13-11-27(12-14-31)24-42(41(49)52-3)38-30(26-46(42)39(47)28-9-5-4-6-10-28)21-36-34(38)23-37(40(48)44-18-7-8-19-44)45(36)20-17-29-25-43-35-16-15-32(51-2)22-33(29)35/h4-6,9-16,22-23,25,30,38,43H,7-8,17-21,24,26H2,1-3H3/t30-,38+,42+/m0/s1
InChIKeyLPVXJDJLLYCXRF-FKLOLKIJSA-N
MW700.84 g/mol
LogP6.03
Rot. Bonds10

About methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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-methoxy-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 3247092) has the molecular formula C42H44N4O6 and a molecular weight of 700.84 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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-methoxy-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 CID3247092
Molecular FormulaC42H44N4O6
Molecular Weight700.84 g/mol
Exact Mass700.33
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C42H44N4O6/c1-50-31-13-11-27(12-14-31)24-42(41(49)52-3)38-30(26-46(42)39(47)28-9-5-4-6-10-28)21-36-34(38)23-37(40(48)44-18-7-8-19-44)45(36)20-17-29-25-43-35-16-15-32(51-2)22-33(29)35/h4-6,9-16,22-23,25,30,38,43H,7-8,17-21,24,26H2,1-3H3/t30-,38+,42+/m0/s1
InChIKeyLPVXJDJLLYCXRF-FKLOLKIJSA-N
XLogP6.03
TPSA106.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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-methoxy-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-methoxy-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 3247092) is methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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-methoxy-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-methoxy-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(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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 LPVXJDJLLYCXRF-FKLOLKIJSA-N. The full InChI is InChI=1S/C42H44N4O6/c1-50-31-13-11-27(12-14-31)24-42(41(49)52-3)38-30(26-46(42)39(47)28-9-5-4-6-10-28)21-36-34(38)23-37(40(48)44-18-7-8-19-44)45(36)20-17-29-25-43-35-16-15-32(51-2)22-33(29)35/h4-6,9-16,22-23,25,30,38,43H,7-8,17-21,24,26H2,1-3H3/t30-,38+,42+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[2-(5-methoxy-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-methoxy-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 700.84 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 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-methoxy-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 3247092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).