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

C29H31N3O5 — CID 3247210

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-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)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C29H31N3O5/c1-31(2)27(34)24-15-22-23(30-24)14-20-17-32(26(33)19-8-6-5-7-9-19)29(25(20)22,28(35)37-4)16-18-10-12-21(36-3)13-11-18/h5-13,15,20,25,30H,14,16-17H2,1-4H3/t20-,25+,29+/m0/s1
InChIKeyCEMTVRRJICNOAX-WYGIABMMSA-N
MW501.58 g/mol
LogP3.29
Rot. Bonds6

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247210) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247210
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-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)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C29H31N3O5/c1-31(2)27(34)24-15-22-23(30-24)14-20-17-32(26(33)19-8-6-5-7-9-19)29(25(20)22,28(35)37-4)16-18-10-12-21(36-3)13-11-18/h5-13,15,20,25,30H,14,16-17H2,1-4H3/t20-,25+,29+/m0/s1
InChIKeyCEMTVRRJICNOAX-WYGIABMMSA-N
XLogP3.29
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247210) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-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-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-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)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is CEMTVRRJICNOAX-WYGIABMMSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-31(2)27(34)24-15-22-23(30-24)14-20-17-32(26(33)19-8-6-5-7-9-19)29(25(20)22,28(35)37-4)16-18-10-12-21(36-3)13-11-18/h5-13,15,20,25,30H,14,16-17H2,1-4H3/t20-,25+,29+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).