N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C24H32N2OS — CID 129158631

IUPACN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESc1ccc([C@]2(CCNCc3cc4c(s3)CCC4)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C24H32N2OS/c1-4-13-26-22(8-1)23(12-15-27-24(18-23)9-2-3-10-24)11-14-25-17-20-16-19-6-5-7-21(19)28-20/h1,4,8,13,16,25H,2-3,5-7,9-12,14-15,17-18H2/t23-/m1/s1
InChIKeyBHYNUBAFYOYHAH-HSZRJFAPSA-N
MW396.60 g/mol
LogP5.17
Rot. Bonds6

About N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 129158631) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID129158631
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESc1ccc([C@]2(CCNCc3cc4c(s3)CCC4)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C24H32N2OS/c1-4-13-26-22(8-1)23(12-15-27-24(18-23)9-2-3-10-24)11-14-25-17-20-16-19-6-5-7-21(19)28-20/h1,4,8,13,16,25H,2-3,5-7,9-12,14-15,17-18H2/t23-/m1/s1
InChIKeyBHYNUBAFYOYHAH-HSZRJFAPSA-N
XLogP5.17
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of 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) is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is c1ccc([C@]2(CCNCc3cc4c(s3)CCC4)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is BHYNUBAFYOYHAH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-4-13-26-22(8-1)23(12-15-27-24(18-23)9-2-3-10-24)11-14-25-17-20-16-19-6-5-7-21(19)28-20/h1,4,8,13,16,25H,2-3,5-7,9-12,14-15,17-18H2/t23-/m1/s1.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 396.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 129158631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).