benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C29H30N2O4 — CID 164667160

IUPACbenzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CC1C2C=CC1CC(=O)C2)N(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C29H30N2O4/c1-34-22-9-10-23-24-11-12-31(29(33)35-17-18-5-3-2-4-6-18)27(28(24)30-26(23)15-22)16-25-19-7-8-20(25)14-21(32)13-19/h2-10,15,19-20,25,27,30H,11-14,16-17H2,1H3/t19?,20?,25?,27-/m1/s1
InChIKeyAGXZGKFOEJIXEI-RQYFIGPASA-N
MW470.57 g/mol
LogP5.58
Rot. Bonds5

About benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 164667160) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID164667160
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Namebenzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CC1C2C=CC1CC(=O)C2)N(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C29H30N2O4/c1-34-22-9-10-23-24-11-12-31(29(33)35-17-18-5-3-2-4-6-18)27(28(24)30-26(23)15-22)16-25-19-7-8-20(25)14-21(32)13-19/h2-10,15,19-20,25,27,30H,11-14,16-17H2,1H3/t19?,20?,25?,27-/m1/s1
InChIKeyAGXZGKFOEJIXEI-RQYFIGPASA-N
XLogP5.58
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11762984
benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 24776945
(E)-3-(2-chlorophenyl)-1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 46102972
benzyl 1-[[[(1S)-2-cyclopentyloxy-2-oxo-1-phenylethyl]amino]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67052642
1-[6-methoxy-1-(phenylmethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3,5,5-trimethylhexan-1-one
CID 46102988
benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53306459
[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 3845435
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
[5-[6-methoxy-2-(2-phenylmethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]furan-2-yl]methyl acetate
CID 46102953
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 164667160) is benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc2c3c([nH]c2c1)[C@@H](CC1C2C=CC1CC(=O)C2)N(C(=O)OCc1ccccc1)CC3.
What is the InChIKey of benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is AGXZGKFOEJIXEI-RQYFIGPASA-N. The full InChI is InChI=1S/C29H30N2O4/c1-34-22-9-10-23-24-11-12-31(29(33)35-17-18-5-3-2-4-6-18)27(28(24)30-26(23)15-22)16-25-19-7-8-20(25)14-21(32)13-19/h2-10,15,19-20,25,27,30H,11-14,16-17H2,1H3/t19?,20?,25?,27-/m1/s1.
What are the key properties of benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-7-methoxy-1-[(3-oxo-8-bicyclo[3.2.1]oct-6-enyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 164667160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).