N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane

C31H44ClN7O3 — CID 145315733

IUPACN-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
SMILESCC.CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(Cl)cc(N4CC5CN(C(C)=O)CC5C4)c3)CC2)n1
InChIInChI=1S/C29H38ClN7O3.C2H6/c1-20(38)31-27-4-9-37(32-27)28(40)33-10-6-29(7-11-33)5-3-8-36(29)15-22-12-25(30)14-26(13-22)35-18-23-16-34(21(2)39)17-24(23)19-35;1-2/h4,9,12-14,23-24H,3,5-8,10-11,15-19H2,1-2H3,(H,31,32,38);1-2H3
InChIKeyIISAOYQCQIKXBR-UHFFFAOYSA-N
MW598.19 g/mol
LogP4.53
Rot. Bonds4

About N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane

N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane (PubChem CID 145315733) has the molecular formula C31H44ClN7O3 and a molecular weight of 598.19 g/mol. Its IUPAC name is N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane.

Molecular Properties

Compound NameN-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
PubChem CID145315733
Molecular FormulaC31H44ClN7O3
Molecular Weight598.19 g/mol
Exact Mass597.32
IUPAC NameN-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
SMILESCC.CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(Cl)cc(N4CC5CN(C(C)=O)CC5C4)c3)CC2)n1
InChIInChI=1S/C29H38ClN7O3.C2H6/c1-20(38)31-27-4-9-37(32-27)28(40)33-10-6-29(7-11-33)5-3-8-36(29)15-22-12-25(30)14-26(13-22)35-18-23-16-34(21(2)39)17-24(23)19-35;1-2/h4,9,12-14,23-24H,3,5-8,10-11,15-19H2,1-2H3,(H,31,32,38);1-2H3
InChIKeyIISAOYQCQIKXBR-UHFFFAOYSA-N
XLogP4.53
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.19
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane with MolForge

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Related Compounds

N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
CID 145315802
4-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-2-methylbenzamide
CID 157386313
N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
CID 139427932
N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413341
N-[1-[1-[(3-chlorophenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413351
N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
CID 135332146
[1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 159036793
N-[1-[2-[(3-chloro-5-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
CID 142483068
N-[1-[1-[[3-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
CID 135332075
4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid
CID 142483208
[1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 160526466
1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid
CID 147678003

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane?
The IUPAC name of N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane (CID 145315733) is N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane.
What is the SMILES notation for N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane?
The canonical SMILES for N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane is CC.CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(Cl)cc(N4CC5CN(C(C)=O)CC5C4)c3)CC2)n1.
What is the InChIKey of N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane?
The InChIKey is IISAOYQCQIKXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O3.C2H6/c1-20(38)31-27-4-9-37(32-27)28(40)33-10-6-29(7-11-33)5-3-8-36(29)15-22-12-25(30)14-26(13-22)35-18-23-16-34(21(2)39)17-24(23)19-35;1-2/h4,9,12-14,23-24H,3,5-8,10-11,15-19H2,1-2H3,(H,31,32,38);1-2H3.
What are the key properties of N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane?
N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane has a molecular weight of 598.19 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[3-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-5-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane is sourced from PubChem (CID 145315733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).