(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C19H25N3O2 — CID 124890560

IUPAC(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@H]1C[C@@H](N2C(=O)[C@H]3CCCN3C2=O)CCN1Cc1ccccc1
InChIInChI=1S/C19H25N3O2/c1-14-12-16(9-11-20(14)13-15-6-3-2-4-7-15)22-18(23)17-8-5-10-21(17)19(22)24/h2-4,6-7,14,16-17H,5,8-13H2,1H3/t14-,16+,17-/m1/s1
InChIKeyWKLKSXSJUWMMBS-HYVNUMGLSA-N
MW327.43 g/mol
LogP2.47
Rot. Bonds3

About (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124890560) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124890560
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@H]1C[C@@H](N2C(=O)[C@H]3CCCN3C2=O)CCN1Cc1ccccc1
InChIInChI=1S/C19H25N3O2/c1-14-12-16(9-11-20(14)13-15-6-3-2-4-7-15)22-18(23)17-8-5-10-21(17)19(22)24/h2-4,6-7,14,16-17H,5,8-13H2,1H3/t14-,16+,17-/m1/s1
InChIKeyWKLKSXSJUWMMBS-HYVNUMGLSA-N
XLogP2.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7aS)-2-cyclopropyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 130622288
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CID 124889829
(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338664
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
(3S,8aS)-3-methyl-2-[(4-phenylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165428592
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
N,1-dibenzyl-2-methylpiperidin-4-amine
CID 119029011
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
(7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 122138661
2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]acetamide
CID 124692107
4,11-dibenzyl-1,5,8,12-tetramethyl-1,4,8,11-tetrazacyclotetradecane
CID 101436229
2-(2-chlorophenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944967

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 124890560) is (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is C[C@@H]1C[C@@H](N2C(=O)[C@H]3CCCN3C2=O)CCN1Cc1ccccc1.
What is the InChIKey of (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is WKLKSXSJUWMMBS-HYVNUMGLSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14-12-16(9-11-20(14)13-15-6-3-2-4-7-15)22-18(23)17-8-5-10-21(17)19(22)24/h2-4,6-7,14,16-17H,5,8-13H2,1H3/t14-,16+,17-/m1/s1.
What are the key properties of (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 327.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124890560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).