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

C25H35ClN2O2S — CID 174937410

IUPACN-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
SMILESCl.c1ccc(C2(CCNCc3sccc3OCC3CC3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C25H34N2O2S.ClH/c1-4-13-27-23(5-1)24(12-15-29-25(19-24)9-2-3-10-25)11-14-26-17-22-21(8-16-30-22)28-18-20-6-7-20;/h1,4-5,8,13,16,20,26H,2-3,6-7,9-12,14-15,17-19H2;1H
InChIKeyNVJCXCAGKPZWGU-UHFFFAOYSA-N
MW463.09 g/mol
LogP5.89
Rot. Bonds9

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

N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride (PubChem CID 174937410) has the molecular formula C25H35ClN2O2S and a molecular weight of 463.09 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
PubChem CID174937410
Molecular FormulaC25H35ClN2O2S
Molecular Weight463.09 g/mol
Exact Mass462.21
IUPAC NameN-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
SMILESCl.c1ccc(C2(CCNCc3sccc3OCC3CC3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C25H34N2O2S.ClH/c1-4-13-27-23(5-1)24(12-15-29-25(19-24)9-2-3-10-25)11-14-26-17-22-21(8-16-30-22)28-18-20-6-7-20;/h1,4-5,8,13,16,20,26H,2-3,6-7,9-12,14-15,17-19H2;1H
InChIKeyNVJCXCAGKPZWGU-UHFFFAOYSA-N
XLogP5.89
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.09
LogP ≤ 55.89
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-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride (CID 174937410) is N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride is Cl.c1ccc(C2(CCNCc3sccc3OCC3CC3)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The InChIKey is NVJCXCAGKPZWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S.ClH/c1-4-13-27-23(5-1)24(12-15-29-25(19-24)9-2-3-10-25)11-14-26-17-22-21(8-16-30-22)28-18-20-6-7-20;/h1,4-5,8,13,16,20,26H,2-3,6-7,9-12,14-15,17-19H2;1H.
What are the key properties of N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride has a molecular weight of 463.09 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride is sourced from PubChem (CID 174937410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).