N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C23H29ClN2O — CID 72712155

IUPACN-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESClc1ccccc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C23H29ClN2O/c24-20-8-2-1-7-19(20)17-25-15-12-22(21-9-3-6-14-26-21)13-16-27-23(18-22)10-4-5-11-23/h1-3,6-9,14,25H,4-5,10-13,15-18H2/t22-/m1/s1
InChIKeySSGWYKGZPWBEGP-JOCHJYFZSA-N
MW384.95 g/mol
LogP5.28
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 72712155) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID72712155
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESClc1ccccc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C23H29ClN2O/c24-20-8-2-1-7-19(20)17-25-15-12-22(21-9-3-6-14-26-21)13-16-27-23(18-22)10-4-5-11-23/h1-3,6-9,14,25H,4-5,10-13,15-18H2/t22-/m1/s1
InChIKeySSGWYKGZPWBEGP-JOCHJYFZSA-N
XLogP5.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 72712155) is N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is Clc1ccccc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is SSGWYKGZPWBEGP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29ClN2O/c24-20-8-2-1-7-19(20)17-25-15-12-22(21-9-3-6-14-26-21)13-16-27-23(18-22)10-4-5-11-23/h1-3,6-9,14,25H,4-5,10-13,15-18H2/t22-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 384.95 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 72712155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).