3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane

C29H34Cl2N2O — CID 142916236

IUPAC3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESC#C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CN1CCC2(CC1)CC(Cc1ccccc1)CO2
InChIInChI=1S/C29H34Cl2N2O/c1-2-24-17-33(18-25-8-9-27(30)15-28(25)31)20-26(24)19-32-12-10-29(11-13-32)16-23(21-34-29)14-22-6-4-3-5-7-22/h1,3-9,15,23-24,26H,10-14,16-21H2/t23?,24-,26-/m0/s1
InChIKeyVEDPBAMXRWUPIY-VNNQTNQMSA-N
MW497.51 g/mol
LogP5.79
Rot. Bonds6

About 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane

3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 142916236) has the molecular formula C29H34Cl2N2O and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID142916236
Molecular FormulaC29H34Cl2N2O
Molecular Weight497.51 g/mol
Exact Mass496.20
IUPAC Name3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESC#C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CN1CCC2(CC1)CC(Cc1ccccc1)CO2
InChIInChI=1S/C29H34Cl2N2O/c1-2-24-17-33(18-25-8-9-27(30)15-28(25)31)20-26(24)19-32-12-10-29(11-13-32)16-23(21-34-29)14-22-6-4-3-5-7-22/h1,3-9,15,23-24,26H,10-14,16-21H2/t23?,24-,26-/m0/s1
InChIKeyVEDPBAMXRWUPIY-VNNQTNQMSA-N
XLogP5.79
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane (CID 142916236) is 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane is C#C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CN1CCC2(CC1)CC(Cc1ccccc1)CO2.
What is the InChIKey of 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is VEDPBAMXRWUPIY-VNNQTNQMSA-N. The full InChI is InChI=1S/C29H34Cl2N2O/c1-2-24-17-33(18-25-8-9-27(30)15-28(25)31)20-26(24)19-32-12-10-29(11-13-32)16-23(21-34-29)14-22-6-4-3-5-7-22/h1,3-9,15,23-24,26H,10-14,16-21H2/t23?,24-,26-/m0/s1.
What are the key properties of 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane?
3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 497.51 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 142916236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).