methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate

C28H31NO5 — CID 87413472

IUPACmethyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate
SMILESCOC(=O)c1cc2oc3ccc(C=O)cc3c2cc1N(C(=O)C1CCC2CCC2CC1)C(C)C
InChIInChI=1S/C28H31NO5/c1-16(2)29(27(31)20-9-7-18-5-6-19(18)8-10-20)24-13-22-21-12-17(15-30)4-11-25(21)34-26(22)14-23(24)28(32)33-3/h4,11-16,18-20H,5-10H2,1-3H3
InChIKeyNUIRMNGLJCJBDH-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.14
Rot. Bonds5

About methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate

methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate (PubChem CID 87413472) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate
PubChem CID87413472
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namemethyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate
SMILESCOC(=O)c1cc2oc3ccc(C=O)cc3c2cc1N(C(=O)C1CCC2CCC2CC1)C(C)C
InChIInChI=1S/C28H31NO5/c1-16(2)29(27(31)20-9-7-18-5-6-19(18)8-10-20)24-13-22-21-12-17(15-30)4-11-25(21)34-26(22)14-23(24)28(32)33-3/h4,11-16,18-20H,5-10H2,1-3H3
InChIKeyNUIRMNGLJCJBDH-UHFFFAOYSA-N
XLogP6.14
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-fluoro-5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59569067
4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate
CID 158445872
ethane;methyl 5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 143518887
methyl 2-[(4-methylbenzoyl)-propan-2-ylamino]-8-phenylmethoxydibenzofuran-3-carboxylate
CID 67473459
6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
CID 67473494
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid
CID 67473498
8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
CID 67473472
ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine
CID 145274258
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
methyl 7-formyl-4-methoxydibenzofuran-1-carboxylate
CID 132822055
methyl 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(morpholin-4-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate
CID 58970033
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate?
The IUPAC name of methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate (CID 87413472) is methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate?
The canonical SMILES for methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate is COC(=O)c1cc2oc3ccc(C=O)cc3c2cc1N(C(=O)C1CCC2CCC2CC1)C(C)C.
What is the InChIKey of methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate?
The InChIKey is NUIRMNGLJCJBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-16(2)29(27(31)20-9-7-18-5-6-19(18)8-10-20)24-13-22-21-12-17(15-30)4-11-25(21)34-26(22)14-23(24)28(32)33-3/h4,11-16,18-20H,5-10H2,1-3H3.
What are the key properties of methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate?
methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate is sourced from PubChem (CID 87413472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).