N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine

C28H41N3O2 — CID 174066668

IUPACN-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine
SMILESCOc1ccc([C@@]23CCC(=NNCC45CC6CC(CC(C6)C4)C5)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C28H41N3O2/c1-31-9-8-28(22-4-5-24(32-2)25(13-22)33-3)7-6-23(14-26(28)31)30-29-18-27-15-19-10-20(16-27)12-21(11-19)17-27/h4-5,13,19-21,26,29H,6-12,14-18H2,1-3H3/t19?,20?,21?,26-,27?,28-/m0/s1
InChIKeyYVKJAFXPFKHWMT-AJHAONLGSA-N
MW451.66 g/mol
LogP4.99
Rot. Bonds6

About N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine

N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine (PubChem CID 174066668) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine.

Molecular Properties

Compound NameN-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine
PubChem CID174066668
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC NameN-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine
SMILESCOc1ccc([C@@]23CCC(=NNCC45CC6CC(CC(C6)C4)C5)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C28H41N3O2/c1-31-9-8-28(22-4-5-24(32-2)25(13-22)33-3)7-6-23(14-26(28)31)30-29-18-27-15-19-10-20(16-27)12-21(11-19)17-27/h4-5,13,19-21,26,29H,6-12,14-18H2,1-3H3/t19?,20?,21?,26-,27?,28-/m0/s1
InChIKeyYVKJAFXPFKHWMT-AJHAONLGSA-N
XLogP4.99
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.99
H-Bond Donors ≤ 51
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 N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine?
The IUPAC name of N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine (CID 174066668) is N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine.
What is the SMILES notation for N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine?
The canonical SMILES for N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine is COc1ccc([C@@]23CCC(=NNCC45CC6CC(CC(C6)C4)C5)C[C@@H]2N(C)CC3)cc1OC.
What is the InChIKey of N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine?
The InChIKey is YVKJAFXPFKHWMT-AJHAONLGSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-31-9-8-28(22-4-5-24(32-2)25(13-22)33-3)7-6-23(14-26(28)31)30-29-18-27-15-19-10-20(16-27)12-21(11-19)17-27/h4-5,13,19-21,26,29H,6-12,14-18H2,1-3H3/t19?,20?,21?,26-,27?,28-/m0/s1.
What are the key properties of N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine?
N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine has a molecular weight of 451.66 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine is sourced from PubChem (CID 174066668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).