N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C26H32N2OS — CID 163712504

IUPACN-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCN(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)Cc1csc2ccccc12
InChIInChI=1S/C26H32N2OS/c1-28(18-21-19-30-23-9-3-2-8-22(21)23)16-13-25(24-10-4-7-15-27-24)14-17-29-26(20-25)11-5-6-12-26/h2-4,7-10,15,19H,5-6,11-14,16-18,20H2,1H3/t25-/m1/s1
InChIKeyKKMUTLNILDHASS-RUZDIDTESA-N
MW420.62 g/mol
LogP6.18
Rot. Bonds6

About N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 163712504) has the molecular formula C26H32N2OS and a molecular weight of 420.62 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID163712504
Molecular FormulaC26H32N2OS
Molecular Weight420.62 g/mol
Exact Mass420.22
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCN(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)Cc1csc2ccccc12
InChIInChI=1S/C26H32N2OS/c1-28(18-21-19-30-23-9-3-2-8-22(21)23)16-13-25(24-10-4-7-15-27-24)14-17-29-26(20-25)11-5-6-12-26/h2-4,7-10,15,19H,5-6,11-14,16-18,20H2,1H3/t25-/m1/s1
InChIKeyKKMUTLNILDHASS-RUZDIDTESA-N
XLogP6.18
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(1-benzothiophen-3-ylmethyl)-N-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

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
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-[(3-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712594
N-[(4-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712596
N-[(5-methylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712793
N-[(3,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712797
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712799
1'-[(1-Methylindol-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 145989302
N-[(6,6-difluoro-5,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166627829
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158631

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 163712504) is N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is CN(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)Cc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is KKMUTLNILDHASS-RUZDIDTESA-N. The full InChI is InChI=1S/C26H32N2OS/c1-28(18-21-19-30-23-9-3-2-8-22(21)23)16-13-25(24-10-4-7-15-27-24)14-17-29-26(20-25)11-5-6-12-26/h2-4,7-10,15,19H,5-6,11-14,16-18,20H2,1H3/t25-/m1/s1.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 420.62 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 163712504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).