(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one

C29H39N3O2 — CID 124990039

IUPAC(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(Cc3ccccc3OCCN3CCCC3)CC2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H39N3O2/c1-30-26(21-24-9-3-2-4-10-24)22-29(28(30)33)13-17-32(18-14-29)23-25-11-5-6-12-27(25)34-20-19-31-15-7-8-16-31/h2-6,9-12,26H,7-8,13-23H2,1H3/t26-/m0/s1
InChIKeyOYVPEMWZRVKJHK-SANMLTNESA-N
MW461.65 g/mol
LogP4.22
Rot. Bonds8

About (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one

(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 124990039) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID124990039
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(Cc3ccccc3OCCN3CCCC3)CC2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H39N3O2/c1-30-26(21-24-9-3-2-4-10-24)22-29(28(30)33)13-17-32(18-14-29)23-25-11-5-6-12-27(25)34-20-19-31-15-7-8-16-31/h2-6,9-12,26H,7-8,13-23H2,1H3/t26-/m0/s1
InChIKeyOYVPEMWZRVKJHK-SANMLTNESA-N
XLogP4.22
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990038
(3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129455594
2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide
CID 129455973
(3R)-3-[(3-fluorophenyl)methyl]-2-methyl-8-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 125019346
3-[(3-fluorophenyl)methyl]-2-methyl-8-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 110150486
3-benzyl-8-(1-benzyl-4-methylpiperidine-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 175659156
(3S)-3-benzyl-8-(2-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 124993642
(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129457381
1-[2-[2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]ethyl]-4-methylpiperazine
CID 77088646
4,4-difluoro-1-[[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]methyl]piperidine
CID 99931082
1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
CID 91792612
1-[2-[2-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]phenoxy]ethyl]piperidine
CID 124750935

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 124990039) is (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one is CN1C(=O)C2(CCN(Cc3ccccc3OCCN3CCCC3)CC2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is OYVPEMWZRVKJHK-SANMLTNESA-N. The full InChI is InChI=1S/C29H39N3O2/c1-30-26(21-24-9-3-2-4-10-24)22-29(28(30)33)13-17-32(18-14-29)23-25-11-5-6-12-27(25)34-20-19-31-15-7-8-16-31/h2-6,9-12,26H,7-8,13-23H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 461.65 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 124990039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).