N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide

C22H32N4O3 — CID 67444536

IUPACN-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCOC(CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2)OC
InChIInChI=1S/C22H32N4O3/c1-14(2)26-19-8-6-5-7-18(19)21(24-26)22(27)23-15-11-16-9-10-17(12-15)25(16)13-20(28-3)29-4/h5-8,14-17,20H,9-13H2,1-4H3,(H,23,27)/t15?,16-,17+
InChIKeyLNXQTXFEEHHUJV-ALOPSCKCSA-N
MW400.52 g/mol
LogP2.96
Rot. Bonds7

About N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide

N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (PubChem CID 67444536) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
PubChem CID67444536
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCOC(CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2)OC
InChIInChI=1S/C22H32N4O3/c1-14(2)26-19-8-6-5-7-18(19)21(24-26)22(27)23-15-11-16-9-10-17(12-15)25(16)13-20(28-3)29-4/h5-8,14-17,20H,9-13H2,1-4H3,(H,23,27)/t15?,16-,17+
InChIKeyLNXQTXFEEHHUJV-ALOPSCKCSA-N
XLogP2.96
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The IUPAC name of N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (CID 67444536) is N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is COC(CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2)OC.
What is the InChIKey of N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The InChIKey is LNXQTXFEEHHUJV-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-14(2)26-19-8-6-5-7-18(19)21(24-26)22(27)23-15-11-16-9-10-17(12-15)25(16)13-20(28-3)29-4/h5-8,14-17,20H,9-13H2,1-4H3,(H,23,27)/t15?,16-,17+.
What are the key properties of N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is sourced from PubChem (CID 67444536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).