2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate

C27H36N2O6 — CID 59052066

IUPAC2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
SMILESCOC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O6/c1-16(2)14-20-22-18(15-21(23(30)33-9)28(20)24(31)34-26(3,4)5)17-12-10-11-13-19(17)29(22)25(32)35-27(6,7)8/h10-14,20-21H,15H2,1-9H3/t20-,21-/m0/s1
InChIKeyVZYZMHLETKZGIL-SFTDATJTSA-N
MW484.59 g/mol
LogP5.77
Rot. Bonds2

About 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate

2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate (PubChem CID 59052066) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate.

Molecular Properties

Compound Name2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
PubChem CID59052066
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
SMILESCOC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O6/c1-16(2)14-20-22-18(15-21(23(30)33-9)28(20)24(31)34-26(3,4)5)17-12-10-11-13-19(17)29(22)25(32)35-27(6,7)8/h10-14,20-21H,15H2,1-9H3/t20-,21-/m0/s1
InChIKeyVZYZMHLETKZGIL-SFTDATJTSA-N
XLogP5.77
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate?
The IUPAC name of 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate (CID 59052066) is 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate.
What is the SMILES notation for 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate?
The canonical SMILES for 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate is COC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)[C@H](C=C(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate?
The InChIKey is VZYZMHLETKZGIL-SFTDATJTSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-16(2)14-20-22-18(15-21(23(30)33-9)28(20)24(31)34-26(3,4)5)17-12-10-11-13-19(17)29(22)25(32)35-27(6,7)8/h10-14,20-21H,15H2,1-9H3/t20-,21-/m0/s1.
What are the key properties of 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate?
2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate has a molecular weight of 484.59 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate is sourced from PubChem (CID 59052066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).