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

C29H45N5O — CID 70696825

IUPACN-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCCCC2)c2ccccc21
InChIInChI=1S/C29H45N5O/c1-22(2)34-27-13-7-6-12-26(27)28(31-34)29(35)30-23-20-24-14-15-25(21-23)33(24)19-11-4-3-8-16-32-17-9-5-10-18-32/h6-7,12-13,22-25H,3-5,8-11,14-21H2,1-2H3,(H,30,35)/t23?,24-,25+
InChIKeyYMDBBLFIVFJZRB-QILAJZQNSA-N
MW479.71 g/mol
LogP5.39
Rot. Bonds10

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

N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (PubChem CID 70696825) has the molecular formula C29H45N5O and a molecular weight of 479.71 g/mol. Its IUPAC name is N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
PubChem CID70696825
Molecular FormulaC29H45N5O
Molecular Weight479.71 g/mol
Exact Mass479.36
IUPAC NameN-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCCCC2)c2ccccc21
InChIInChI=1S/C29H45N5O/c1-22(2)34-27-13-7-6-12-26(27)28(31-34)29(35)30-23-20-24-14-15-25(21-23)33(24)19-11-4-3-8-16-32-17-9-5-10-18-32/h6-7,12-13,22-25H,3-5,8-11,14-21H2,1-2H3,(H,30,35)/t23?,24-,25+
InChIKeyYMDBBLFIVFJZRB-QILAJZQNSA-N
XLogP5.39
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The IUPAC name of N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (CID 70696825) is N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-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-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is CC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCCCC2)c2ccccc21.
What is the InChIKey of N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The InChIKey is YMDBBLFIVFJZRB-QILAJZQNSA-N. The full InChI is InChI=1S/C29H45N5O/c1-22(2)34-27-13-7-6-12-26(27)28(31-34)29(35)30-23-20-24-14-15-25(21-23)33(24)19-11-4-3-8-16-32-17-9-5-10-18-32/h6-7,12-13,22-25H,3-5,8-11,14-21H2,1-2H3,(H,30,35)/t23?,24-,25+.
What are the key properties of N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
N-[(1R,5S)-8-(6-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide has a molecular weight of 479.71 g/mol, XLogP of 5.39, 10 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-piperidin-1-ylhexyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is sourced from PubChem (CID 70696825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).