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

C41H42N4O5 — CID 3247091

IUPACmethyl (2R,3R,6R)-4-benzoyl-9-[2-(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]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C41H42N4O5/c1-49-31-16-14-27(15-17-31)24-41(40(48)50-2)37-30(26-45(41)38(46)28-10-4-3-5-11-28)22-35-33(37)23-36(39(47)43-19-8-9-20-43)44(35)21-18-29-25-42-34-13-7-6-12-32(29)34/h3-7,10-17,23,25,30,37,42H,8-9,18-22,24,26H2,1-2H3/t30-,37+,41+/m0/s1
InChIKeyVRJHBMSARJSWCR-RMJSMBGZSA-N
MW670.81 g/mol
LogP6.02
Rot. Bonds9

About methyl (2R,3R,6R)-4-benzoyl-9-[2-(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-(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 3247091) has the molecular formula C41H42N4O5 and a molecular weight of 670.81 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-9-[2-(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-(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 CID3247091
Molecular FormulaC41H42N4O5
Molecular Weight670.81 g/mol
Exact Mass670.32
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-9-[2-(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]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C41H42N4O5/c1-49-31-16-14-27(15-17-31)24-41(40(48)50-2)37-30(26-45(41)38(46)28-10-4-3-5-11-28)22-35-33(37)23-36(39(47)43-19-8-9-20-43)44(35)21-18-29-25-42-34-13-7-6-12-32(29)34/h3-7,10-17,23,25,30,37,42H,8-9,18-22,24,26H2,1-2H3/t30-,37+,41+/m0/s1
InChIKeyVRJHBMSARJSWCR-RMJSMBGZSA-N
XLogP6.02
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-4-benzoyl-9-[2-(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-(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-(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 3247091) is methyl (2R,3R,6R)-4-benzoyl-9-[2-(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-(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-(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]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-9-[2-(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 VRJHBMSARJSWCR-RMJSMBGZSA-N. The full InChI is InChI=1S/C41H42N4O5/c1-49-31-16-14-27(15-17-31)24-41(40(48)50-2)37-30(26-45(41)38(46)28-10-4-3-5-11-28)22-35-33(37)23-36(39(47)43-19-8-9-20-43)44(35)21-18-29-25-42-34-13-7-6-12-32(29)34/h3-7,10-17,23,25,30,37,42H,8-9,18-22,24,26H2,1-2H3/t30-,37+,41+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-9-[2-(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-(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 670.81 g/mol, XLogP of 6.02, 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-(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 3247091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).