(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide

C21H28N4O — CID 118769150

IUPAC(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
SMILESCCCn1cc(CNC(=O)[C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)cn1
InChIInChI=1S/C21H28N4O/c1-2-10-24-15-16(14-23-24)13-22-21(26)18-12-20(17-7-4-3-5-8-17)25-11-6-9-19(18)25/h3-5,7-8,14-15,18-20H,2,6,9-13H2,1H3,(H,22,26)/t18-,19+,20-/m0/s1
InChIKeyODBXPTAXMIEPJM-ZCNNSNEGSA-N
MW352.48 g/mol
LogP3.13
Rot. Bonds6

About (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide

(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide (PubChem CID 118769150) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
PubChem CID118769150
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
SMILESCCCn1cc(CNC(=O)[C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)cn1
InChIInChI=1S/C21H28N4O/c1-2-10-24-15-16(14-23-24)13-22-21(26)18-12-20(17-7-4-3-5-8-17)25-11-6-9-19(18)25/h3-5,7-8,14-15,18-20H,2,6,9-13H2,1H3,(H,22,26)/t18-,19+,20-/m0/s1
InChIKeyODBXPTAXMIEPJM-ZCNNSNEGSA-N
XLogP3.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide with MolForge

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Related Compounds

(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118768835
(1S,3S,8R)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118795268
(1S,3S,8R)-N-[3-[cyclopentyl(methyl)amino]propyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118773757
ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11889765
(1S,3S,8R)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118761914
(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 136930406
(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95137435
1-[(3R)-3-phenyl-4-[(1-propylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 124981538
[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanone
CID 118789504
2-(1-propylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81008575
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 51094960
1-phenyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126966319

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The IUPAC name of (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide (CID 118769150) is (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide.
What is the SMILES notation for (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The canonical SMILES for (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide is CCCn1cc(CNC(=O)[C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)cn1.
What is the InChIKey of (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is ODBXPTAXMIEPJM-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-10-24-15-16(14-23-24)13-22-21(26)18-12-20(17-7-4-3-5-8-17)25-11-6-9-19(18)25/h3-5,7-8,14-15,18-20H,2,6,9-13H2,1H3,(H,22,26)/t18-,19+,20-/m0/s1.
What are the key properties of (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 118769150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).