formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide

C23H34N4O5 — CID 171710571

IUPACformic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide
SMILESCOc1ccc(N2CC3(CN(C(=O)C[C@@H]4CC[C@H](CNC(C)=O)N4C)C3)C2)cc1.O=CO
InChIInChI=1S/C22H32N4O3.CH2O2/c1-16(27)23-11-19-5-4-18(24(19)2)10-21(28)26-14-22(15-26)12-25(13-22)17-6-8-20(29-3)9-7-17;2-1-3/h6-9,18-19H,4-5,10-15H2,1-3H3,(H,23,27);1H,(H,2,3)/t18-,19+;/m0./s1
InChIKeyYKNYLXWVMJXULF-GRTNUQQKSA-N
MW446.55 g/mol
LogP1.03
Rot. Bonds6

About formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide

formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide (PubChem CID 171710571) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Nameformic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide
PubChem CID171710571
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nameformic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide
SMILESCOc1ccc(N2CC3(CN(C(=O)C[C@@H]4CC[C@H](CNC(C)=O)N4C)C3)C2)cc1.O=CO
InChIInChI=1S/C22H32N4O3.CH2O2/c1-16(27)23-11-19-5-4-18(24(19)2)10-21(28)26-14-22(15-26)12-25(13-22)17-6-8-20(29-3)9-7-17;2-1-3/h6-9,18-19H,4-5,10-15H2,1-3H3,(H,23,27);1H,(H,2,3)/t18-,19+;/m0./s1
InChIKeyYKNYLXWVMJXULF-GRTNUQQKSA-N
XLogP1.03
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(2R,5S)-1-methyl-5-[2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 166619967
formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 171709600
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-[[(2R,5S)-1-methyl-5-[2-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 166614963
methyl 2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]hexanoate
CID 164697890
N-[[(2R,5S)-5-[2-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide
CID 170505723
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 170508420
(E)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-enamide
CID 165426080
methyl 2-[(2R,5S)-5-[[(2,6-dimethoxypyridine-3-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetate
CID 165425398
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyridine-3-carbaldehyde
CID 167863799

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide (CID 171710571) is formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide is COc1ccc(N2CC3(CN(C(=O)C[C@@H]4CC[C@H](CNC(C)=O)N4C)C3)C2)cc1.O=CO.
What is the InChIKey of formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide?
The InChIKey is YKNYLXWVMJXULF-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H32N4O3.CH2O2/c1-16(27)23-11-19-5-4-18(24(19)2)10-21(28)26-14-22(15-26)12-25(13-22)17-6-8-20(29-3)9-7-17;2-1-3/h6-9,18-19H,4-5,10-15H2,1-3H3,(H,23,27);1H,(H,2,3)/t18-,19+;/m0./s1.
What are the key properties of formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide?
formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 171710571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).