methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate

C30H31N3O4 — CID 70170797

IUPACmethyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1NC(=O)C=C(C)c1ccc2ccccc2c1
InChIInChI=1S/C30H31N3O4/c1-19(22-8-7-20-5-3-4-6-23(20)16-22)15-28(34)31-26-17-24(9-10-25(26)30(36)37-2)29(35)32-27-18-33-13-11-21(27)12-14-33/h3-10,15-17,21,27H,11-14,18H2,1-2H3,(H,31,34)(H,32,35)/t27-/m0/s1
InChIKeyUCFLSOFKORLBGX-MHZLTWQESA-N
MW497.60 g/mol
LogP4.49
Rot. Bonds6

About methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate

methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate (PubChem CID 70170797) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate
PubChem CID70170797
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Namemethyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1NC(=O)C=C(C)c1ccc2ccccc2c1
InChIInChI=1S/C30H31N3O4/c1-19(22-8-7-20-5-3-4-6-23(20)16-22)15-28(34)31-26-17-24(9-10-25(26)30(36)37-2)29(35)32-27-18-33-13-11-21(27)12-14-33/h3-10,15-17,21,27H,11-14,18H2,1-2H3,(H,31,34)(H,32,35)/t27-/m0/s1
InChIKeyUCFLSOFKORLBGX-MHZLTWQESA-N
XLogP4.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724700
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
CID 22724673
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxynaphthalene-2-carboxamide
CID 10286402
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxynaphthalene-2-carboxamide
CID 10150574
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724804
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate?
The IUPAC name of methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate (CID 70170797) is methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate.
What is the SMILES notation for methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate?
The canonical SMILES for methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate is COC(=O)c1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1NC(=O)C=C(C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate?
The InChIKey is UCFLSOFKORLBGX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N3O4/c1-19(22-8-7-20-5-3-4-6-23(20)16-22)15-28(34)31-26-17-24(9-10-25(26)30(36)37-2)29(35)32-27-18-33-13-11-21(27)12-14-33/h3-10,15-17,21,27H,11-14,18H2,1-2H3,(H,31,34)(H,32,35)/t27-/m0/s1.
What are the key properties of methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate?
methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate has a molecular weight of 497.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate is sourced from PubChem (CID 70170797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).