2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C27H35N3O2 — CID 67368996

IUPAC2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2CCC3(CCN(CC4CNCC4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C27H35N3O2/c1-32-24-9-7-21(8-10-24)19-30-16-13-27(26(30)31)11-14-29(15-12-27)20-23-17-28-18-25(23)22-5-3-2-4-6-22/h2-10,23,25,28H,11-20H2,1H3
InChIKeyKFPVXSCQZSKTBR-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.51
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one

2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67368996) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67368996
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2CCC3(CCN(CC4CNCC4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C27H35N3O2/c1-32-24-9-7-21(8-10-24)19-30-16-13-27(26(30)31)11-14-29(15-12-27)20-23-17-28-18-25(23)22-5-3-2-4-6-22/h2-10,23,25,28H,11-20H2,1H3
InChIKeyKFPVXSCQZSKTBR-UHFFFAOYSA-N
XLogP3.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67368996) is 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(CN2CCC3(CCN(CC4CNCC4c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is KFPVXSCQZSKTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-32-24-9-7-21(8-10-24)19-30-16-13-27(26(30)31)11-14-29(15-12-27)20-23-17-28-18-25(23)22-5-3-2-4-6-22/h2-10,23,25,28H,11-20H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 433.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67368996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).