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

C26H39N5O2 — CID 70682173

IUPACN-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-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)N3CC(O)CN2CCCCC2)c2ccccc21
InChIInChI=1S/C26H39N5O2/c1-18(2)31-24-9-5-4-8-23(24)25(28-31)26(33)27-19-14-20-10-11-21(15-19)30(20)17-22(32)16-29-12-6-3-7-13-29/h4-5,8-9,18-22,32H,3,6-7,10-17H2,1-2H3,(H,27,33)/t19?,20-,21+,22?
InChIKeyXPOXTLGZPYLDFV-KJMNDRGOSA-N
MW453.63 g/mol
LogP3.19
Rot. Bonds7

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

N-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (PubChem CID 70682173) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
PubChem CID70682173
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC NameN-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-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)N3CC(O)CN2CCCCC2)c2ccccc21
InChIInChI=1S/C26H39N5O2/c1-18(2)31-24-9-5-4-8-23(24)25(28-31)26(33)27-19-14-20-10-11-21(15-19)30(20)17-22(32)16-29-12-6-3-7-13-29/h4-5,8-9,18-22,32H,3,6-7,10-17H2,1-2H3,(H,27,33)/t19?,20-,21+,22?
InChIKeyXPOXTLGZPYLDFV-KJMNDRGOSA-N
XLogP3.19
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-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-piperidin-1-ylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (CID 70682173) is N-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-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-piperidin-1-ylpropyl)-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-piperidin-1-ylpropyl)-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)N3CC(O)CN2CCCCC2)c2ccccc21.
What is the InChIKey of N-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The InChIKey is XPOXTLGZPYLDFV-KJMNDRGOSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-18(2)31-24-9-5-4-8-23(24)25(28-31)26(33)27-19-14-20-10-11-21(15-19)30(20)17-22(32)16-29-12-6-3-7-13-29/h4-5,8-9,18-22,32H,3,6-7,10-17H2,1-2H3,(H,27,33)/t19?,20-,21+,22?.
What are the key properties of N-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
N-[(1R,5S)-8-(2-hydroxy-3-piperidin-1-ylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 3.19, 7 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-piperidin-1-ylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is sourced from PubChem (CID 70682173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).