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

C25H39N5O2 — CID 70688534

IUPACN-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)N(C)CC(O)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIInChI=1S/C25H39N5O2/c1-16(2)28(5)14-21(31)15-29-19-10-11-20(29)13-18(12-19)26-25(32)24-22-8-6-7-9-23(22)30(27-24)17(3)4/h6-9,16-21,31H,10-15H2,1-5H3,(H,26,32)/t18?,19-,20+,21?
InChIKeyBGFSEKYXUQKOMR-JWEZTNTCSA-N
MW441.62 g/mol
LogP3.04
Rot. Bonds8

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

N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (PubChem CID 70688534) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
PubChem CID70688534
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC NameN-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)N(C)CC(O)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIInChI=1S/C25H39N5O2/c1-16(2)28(5)14-21(31)15-29-19-10-11-20(29)13-18(12-19)26-25(32)24-22-8-6-7-9-23(22)30(27-24)17(3)4/h6-9,16-21,31H,10-15H2,1-5H3,(H,26,32)/t18?,19-,20+,21?
InChIKeyBGFSEKYXUQKOMR-JWEZTNTCSA-N
XLogP3.04
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-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-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (CID 70688534) is N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-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-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is CC(C)N(C)CC(O)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C(C)C)c3ccccc13)C2.
What is the InChIKey of N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The InChIKey is BGFSEKYXUQKOMR-JWEZTNTCSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-16(2)28(5)14-21(31)15-29-19-10-11-20(29)13-18(12-19)26-25(32)24-22-8-6-7-9-23(22)30(27-24)17(3)4/h6-9,16-21,31H,10-15H2,1-5H3,(H,26,32)/t18?,19-,20+,21?.
What are the key properties of N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is sourced from PubChem (CID 70688534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).