1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C20H28N4O3 — CID 95876255

IUPAC1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(C[C@@H]1COCCN1C(=O)CCc1n[nH]c2c1CCCC2)N1CC=CC1
InChIInChI=1S/C20H28N4O3/c25-19(8-7-18-16-5-1-2-6-17(16)21-22-18)24-11-12-27-14-15(24)13-20(26)23-9-3-4-10-23/h3-4,15H,1-2,5-14H2,(H,21,22)/t15-/m1/s1
InChIKeyGKKFWZQUXBMARE-OAHLLOKOSA-N
MW372.47 g/mol
LogP1.24
Rot. Bonds5

About 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 95876255) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID95876255
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(C[C@@H]1COCCN1C(=O)CCc1n[nH]c2c1CCCC2)N1CC=CC1
InChIInChI=1S/C20H28N4O3/c25-19(8-7-18-16-5-1-2-6-17(16)21-22-18)24-11-12-27-14-15(24)13-20(26)23-9-3-4-10-23/h3-4,15H,1-2,5-14H2,(H,21,22)/t15-/m1/s1
InChIKeyGKKFWZQUXBMARE-OAHLLOKOSA-N
XLogP1.24
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
CID 74240901
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CID 164690025
1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 95206997
1-(3-pyridin-2-ylazetidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 56901930
[3-(cyclopropylmethyl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 136566370
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoate
CID 7236613
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CID 74249754
3-(3,4-difluorophenyl)-1-[(3R)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl]propan-1-one
CID 95882908
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72930013
1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 133134108
[(3S)-3-(2-pyrazin-2-ylethyl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 125018147
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CID 127250561

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 95876255) is 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is O=C(C[C@@H]1COCCN1C(=O)CCc1n[nH]c2c1CCCC2)N1CC=CC1.
What is the InChIKey of 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is GKKFWZQUXBMARE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N4O3/c25-19(8-7-18-16-5-1-2-6-17(16)21-22-18)24-11-12-27-14-15(24)13-20(26)23-9-3-4-10-23/h3-4,15H,1-2,5-14H2,(H,21,22)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 372.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 95876255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).