(7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione

C21H31N5O3 — CID 164638497

IUPAC(7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione
SMILESCCN1C(=O)[C@@H]2CC3(CCN(C(=O)CCc4c(C)nn(C)c4C)CC3)CN2C1=O
InChIInChI=1S/C21H31N5O3/c1-5-25-19(28)17-12-21(13-26(17)20(25)29)8-10-24(11-9-21)18(27)7-6-16-14(2)22-23(4)15(16)3/h17H,5-13H2,1-4H3/t17-/m0/s1
InChIKeyYDQPJVIJRFQXAI-KRWDZBQOSA-N
MW401.51 g/mol
LogP1.63
Rot. Bonds4

About (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione

(7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione (PubChem CID 164638497) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione
PubChem CID164638497
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione
SMILESCCN1C(=O)[C@@H]2CC3(CCN(C(=O)CCc4c(C)nn(C)c4C)CC3)CN2C1=O
InChIInChI=1S/C21H31N5O3/c1-5-25-19(28)17-12-21(13-26(17)20(25)29)8-10-24(11-9-21)18(27)7-6-16-14(2)22-23(4)15(16)3/h17H,5-13H2,1-4H3/t17-/m0/s1
InChIKeyYDQPJVIJRFQXAI-KRWDZBQOSA-N
XLogP1.63
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione?
The IUPAC name of (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione (CID 164638497) is (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione.
What is the SMILES notation for (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione?
The canonical SMILES for (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione is CCN1C(=O)[C@@H]2CC3(CCN(C(=O)CCc4c(C)nn(C)c4C)CC3)CN2C1=O.
What is the InChIKey of (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione?
The InChIKey is YDQPJVIJRFQXAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-5-25-19(28)17-12-21(13-26(17)20(25)29)8-10-24(11-9-21)18(27)7-6-16-14(2)22-23(4)15(16)3/h17H,5-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione?
(7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione has a molecular weight of 401.51 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-ethyl-1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,4'-piperidine]-1,3-dione is sourced from PubChem (CID 164638497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).