N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide

C22H29N5O3 — CID 146147640

IUPACN-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC(=O)N1CC[C@@H]2CN(C(=O)c3cccc4[nH]ncc34)C[C@@H]21
InChIInChI=1S/C22H29N5O3/c1-22(2,3)9-19(28)23-11-20(29)27-8-7-14-12-26(13-18(14)27)21(30)15-5-4-6-17-16(15)10-24-25-17/h4-6,10,14,18H,7-9,11-13H2,1-3H3,(H,23,28)(H,24,25)/t14-,18+/m1/s1
InChIKeyFPXLVMZIWYPCOI-KDOFPFPSSA-N
MW411.51 g/mol
LogP1.79
Rot. Bonds4

About N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide

N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 146147640) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID146147640
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC(=O)N1CC[C@@H]2CN(C(=O)c3cccc4[nH]ncc34)C[C@@H]21
InChIInChI=1S/C22H29N5O3/c1-22(2,3)9-19(28)23-11-20(29)27-8-7-14-12-26(13-18(14)27)21(30)15-5-4-6-17-16(15)10-24-25-17/h4-6,10,14,18H,7-9,11-13H2,1-3H3,(H,23,28)(H,24,25)/t14-,18+/m1/s1
InChIKeyFPXLVMZIWYPCOI-KDOFPFPSSA-N
XLogP1.79
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

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1-[2-[3-[1-(1H-indazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
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1H-indazol-4-yl-[4-(2-methylpropoxy)piperidin-1-yl]methanone
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CID 95736162
1,4-diazabicyclo[3.2.2]nonan-4-yl(1H-indazol-4-yl)methanone
CID 11514570
1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one
CID 171674633
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[4-(4-chlorophenyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 166189721
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-4-yl)methanone
CID 172656215

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide (CID 146147640) is N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCC(=O)N1CC[C@@H]2CN(C(=O)c3cccc4[nH]ncc34)C[C@@H]21.
What is the InChIKey of N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is FPXLVMZIWYPCOI-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-22(2,3)9-19(28)23-11-20(29)27-8-7-14-12-26(13-18(14)27)21(30)15-5-4-6-17-16(15)10-24-25-17/h4-6,10,14,18H,7-9,11-13H2,1-3H3,(H,23,28)(H,24,25)/t14-,18+/m1/s1.
What are the key properties of N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide?
N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 411.51 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,6aR)-5-(1H-indazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 146147640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).