N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C23H32N2OS — CID 72712799

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)sc1C
InChIInChI=1S/C23H32N2OS/c1-18-15-20(27-19(18)2)16-24-13-10-22(21-7-3-6-12-25-21)11-14-26-23(17-22)8-4-5-9-23/h3,6-7,12,15,24H,4-5,8-11,13-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyRLMOTQVLMGTZLD-JOCHJYFZSA-N
MW384.59 g/mol
LogP5.30
Rot. Bonds6

About N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 72712799) has the molecular formula C23H32N2OS and a molecular weight of 384.59 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID72712799
Molecular FormulaC23H32N2OS
Molecular Weight384.59 g/mol
Exact Mass384.22
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)sc1C
InChIInChI=1S/C23H32N2OS/c1-18-15-20(27-19(18)2)16-24-13-10-22(21-7-3-6-12-25-21)11-14-26-23(17-22)8-4-5-9-23/h3,6-7,12,15,24H,4-5,8-11,13-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyRLMOTQVLMGTZLD-JOCHJYFZSA-N
XLogP5.30
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

Oliceridine
CID 66553195
US11124523, Example (+)-5
CID 146747364
US11124523, Example (+)-2
CID 148407668
2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine
CID 155054285
N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
CID 166628637
N-[(5,5-difluoro-4,6-dihydrocyclopenta[c]thiophen-3-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166628860
N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314236
N-benzyl-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 72712153
CID 72712370
CID 72712370
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-3-ylmethyl)ethanamine
CID 72712589
N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712592
N-[(3-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712594

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 72712799) is N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is Cc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is RLMOTQVLMGTZLD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H32N2OS/c1-18-15-20(27-19(18)2)16-24-13-10-22(21-7-3-6-12-25-21)11-14-26-23(17-22)8-4-5-9-23/h3,6-7,12,15,24H,4-5,8-11,13-14,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 384.59 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 72712799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).