N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide

C28H45N5O — CID 70696826

IUPACN-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)N(C)CCCCCCN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIInChI=1S/C28H45N5O/c1-20(2)31(5)16-10-6-7-11-17-32-23-14-15-24(32)19-22(18-23)29-28(34)27-25-12-8-9-13-26(25)33(30-27)21(3)4/h8-9,12-13,20-24H,6-7,10-11,14-19H2,1-5H3,(H,29,34)/t22?,23-,24+
InChIKeyAOZXJJNAVCJQGU-CWAQXLGLSA-N
MW467.70 g/mol
LogP5.24
Rot. Bonds11

About N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide

N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (PubChem CID 70696826) has the molecular formula C28H45N5O and a molecular weight of 467.70 g/mol. Its IUPAC name is N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
PubChem CID70696826
Molecular FormulaC28H45N5O
Molecular Weight467.70 g/mol
Exact Mass467.36
IUPAC NameN-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)N(C)CCCCCCN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIInChI=1S/C28H45N5O/c1-20(2)31(5)16-10-6-7-11-17-32-23-14-15-24(32)19-22(18-23)29-28(34)27-25-12-8-9-13-26(25)33(30-27)21(3)4/h8-9,12-13,20-24H,6-7,10-11,14-19H2,1-5H3,(H,29,34)/t22?,23-,24+
InChIKeyAOZXJJNAVCJQGU-CWAQXLGLSA-N
XLogP5.24
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (CID 70696826) is N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is CC(C)N(C)CCCCCCN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2.
What is the InChIKey of N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The InChIKey is AOZXJJNAVCJQGU-CWAQXLGLSA-N. The full InChI is InChI=1S/C28H45N5O/c1-20(2)31(5)16-10-6-7-11-17-32-23-14-15-24(32)19-22(18-23)29-28(34)27-25-12-8-9-13-26(25)33(30-27)21(3)4/h8-9,12-13,20-24H,6-7,10-11,14-19H2,1-5H3,(H,29,34)/t22?,23-,24+.
What are the key properties of N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide has a molecular weight of 467.70 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[6-[methyl(propan-2-yl)amino]hexyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is sourced from PubChem (CID 70696826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).