N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C26H31N5O2 — CID 126466655

IUPACN-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NCCOc1ccc(CN2CCCCC2c2cccnc2)cc1)c1n[nH]c2c1CCC2
InChIInChI=1S/C26H31N5O2/c32-26(25-22-6-3-7-23(22)29-30-25)28-14-16-33-21-11-9-19(10-12-21)18-31-15-2-1-8-24(31)20-5-4-13-27-17-20/h4-5,9-13,17,24H,1-3,6-8,14-16,18H2,(H,28,32)(H,29,30)
InChIKeyOGTZJSGFBOPXLM-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.83
Rot. Bonds8

About N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 126466655) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID126466655
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NCCOc1ccc(CN2CCCCC2c2cccnc2)cc1)c1n[nH]c2c1CCC2
InChIInChI=1S/C26H31N5O2/c32-26(25-22-6-3-7-23(22)29-30-25)28-14-16-33-21-11-9-19(10-12-21)18-31-15-2-1-8-24(31)20-5-4-13-27-17-20/h4-5,9-13,17,24H,1-3,6-8,14-16,18H2,(H,28,32)(H,29,30)
InChIKeyOGTZJSGFBOPXLM-UHFFFAOYSA-N
XLogP3.83
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide
CID 45223456
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 129006334
3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
CID 40533269
3-[1-(1H-pyrazol-5-ylmethyl)piperidin-2-yl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 154891173
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112827458
1-[[4-(cyclopropylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120846431
N-oxido-N-[3-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]butoxy]phenyl]hydroxylamine
CID 163152900
N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755971
3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide
CID 134819949
3-[(2S)-1-[(3-chlorophenyl)methyl]piperidin-2-yl]pyridine
CID 872932
3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine
CID 40637291

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 126466655) is N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is O=C(NCCOc1ccc(CN2CCCCC2c2cccnc2)cc1)c1n[nH]c2c1CCC2.
What is the InChIKey of N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is OGTZJSGFBOPXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c32-26(25-22-6-3-7-23(22)29-30-25)28-14-16-33-21-11-9-19(10-12-21)18-31-15-2-1-8-24(31)20-5-4-13-27-17-20/h4-5,9-13,17,24H,1-3,6-8,14-16,18H2,(H,28,32)(H,29,30).
What are the key properties of N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 126466655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).