bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride

C34H42Cl2N4O4 — CID 90488766

IUPACbis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl.Cl
InChIInChI=1S/2C17H20N2O2.2ClH/c2*1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;;/h2*2-5,10-13,18H,6-9H2,1H3;2*1H/t2*11-,12+,13?;;
InChIKeyPZZMFUZHJPMOOV-NVNUZYRTSA-N
MW641.64 g/mol
LogP6.74
Rot. Bonds4

About bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride

bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride (PubChem CID 90488766) has the molecular formula C34H42Cl2N4O4 and a molecular weight of 641.64 g/mol. Its IUPAC name is bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride.

Molecular Properties

Compound Namebis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride
PubChem CID90488766
Molecular FormulaC34H42Cl2N4O4
Molecular Weight641.64 g/mol
Exact Mass640.26
IUPAC Namebis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl.Cl
InChIInChI=1S/2C17H20N2O2.2ClH/c2*1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;;/h2*2-5,10-13,18H,6-9H2,1H3;2*1H/t2*11-,12+,13?;;
InChIKeyPZZMFUZHJPMOOV-NVNUZYRTSA-N
XLogP6.74
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.64
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride?
The IUPAC name of bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride (CID 90488766) is bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride.
What is the SMILES notation for bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride?
The canonical SMILES for bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl.Cl.
What is the InChIKey of bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride?
The InChIKey is PZZMFUZHJPMOOV-NVNUZYRTSA-N. The full InChI is InChI=1S/2C17H20N2O2.2ClH/c2*1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;;/h2*2-5,10-13,18H,6-9H2,1H3;2*1H/t2*11-,12+,13?;;.
What are the key properties of bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride?
bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride has a molecular weight of 641.64 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride is sourced from PubChem (CID 90488766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).