N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride

C26H35ClN2O2 — CID 165391126

IUPACN-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
SMILESCl.c1ccc(C2(CCNCc3cccc(OC4CC4)c3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C26H34N2O2.ClH/c1-4-15-28-24(8-1)25(14-17-29-26(20-25)11-2-3-12-26)13-16-27-19-21-6-5-7-23(18-21)30-22-9-10-22;/h1,4-8,15,18,22,27H,2-3,9-14,16-17,19-20H2;1H
InChIKeyHPRWXHLOFMOANX-UHFFFAOYSA-N
MW443.03 g/mol
LogP5.59
Rot. Bonds8

About N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride

N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride (PubChem CID 165391126) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
PubChem CID165391126
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC NameN-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
SMILESCl.c1ccc(C2(CCNCc3cccc(OC4CC4)c3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C26H34N2O2.ClH/c1-4-15-28-24(8-1)25(14-17-29-26(20-25)11-2-3-12-26)13-16-27-19-21-6-5-7-23(18-21)30-22-9-10-22;/h1,4-8,15,18,22,27H,2-3,9-14,16-17,19-20H2;1H
InChIKeyHPRWXHLOFMOANX-UHFFFAOYSA-N
XLogP5.59
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 142746692
N-[(2,6-difluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158672
2-(3-methylphenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
CID 77476200
N-(pyrazin-2-ylmethyl)-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476252
N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476233
N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 129106271
N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
CID 149018948
N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712364
N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 174937410
N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712591
N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134303904
N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134316281

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The IUPAC name of N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride (CID 165391126) is N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride is Cl.c1ccc(C2(CCNCc3cccc(OC4CC4)c3)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The InChIKey is HPRWXHLOFMOANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2.ClH/c1-4-15-28-24(8-1)25(14-17-29-26(20-25)11-2-3-12-26)13-16-27-19-21-6-5-7-23(18-21)30-22-9-10-22;/h1,4-8,15,18,22,27H,2-3,9-14,16-17,19-20H2;1H.
What are the key properties of N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride has a molecular weight of 443.03 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride is sourced from PubChem (CID 165391126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).