(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine

C27H38N2O3 — CID 168757514

IUPAC(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
SMILESCOc1ccc([C@@]23CC/C(=N/OC45CC6CC(CC(C6)C4)C5)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C27H38N2O3/c1-29-9-8-27(21-4-5-23(30-2)24(13-21)31-3)7-6-22(14-25(27)29)28-32-26-15-18-10-19(16-26)12-20(11-18)17-26/h4-5,13,18-20,25H,6-12,14-17H2,1-3H3/b28-22-/t18?,19?,20?,25-,26?,27-/m0/s1
InChIKeyHICXQUDPXQWHOY-VIDLQDCFSA-N
MW438.61 g/mol
LogP5.17
Rot. Bonds5

About (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine

(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine (PubChem CID 168757514) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine.

Molecular Properties

Compound Name(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
PubChem CID168757514
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
SMILESCOc1ccc([C@@]23CC/C(=N/OC45CC6CC(CC(C6)C4)C5)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C27H38N2O3/c1-29-9-8-27(21-4-5-23(30-2)24(13-21)31-3)7-6-22(14-25(27)29)28-32-26-15-18-10-19(16-26)12-20(11-18)17-26/h4-5,13,18-20,25H,6-12,14-17H2,1-3H3/b28-22-/t18?,19?,20?,25-,26?,27-/m0/s1
InChIKeyHICXQUDPXQWHOY-VIDLQDCFSA-N
XLogP5.17
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine?
The IUPAC name of (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine (CID 168757514) is (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine.
What is the SMILES notation for (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine?
The canonical SMILES for (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine is COc1ccc([C@@]23CC/C(=N/OC45CC6CC(CC(C6)C4)C5)C[C@@H]2N(C)CC3)cc1OC.
What is the InChIKey of (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine?
The InChIKey is HICXQUDPXQWHOY-VIDLQDCFSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-29-9-8-27(21-4-5-23(30-2)24(13-21)31-3)7-6-22(14-25(27)29)28-32-26-15-18-10-19(16-26)12-20(11-18)17-26/h4-5,13,18-20,25H,6-12,14-17H2,1-3H3/b28-22-/t18?,19?,20?,25-,26?,27-/m0/s1.
What are the key properties of (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine?
(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine has a molecular weight of 438.61 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine is sourced from PubChem (CID 168757514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).