2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

C21H29N4O3+ — CID 11931805

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
SMILESC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)C1=O
InChIInChI=1S/C21H28N4O3/c1-21(17-9-3-2-4-10-17)19(27)25(20(28)22-21)23-18(26)14-24-12-11-15-7-5-6-8-16(15)13-24/h2-4,9-10,15-16H,5-8,11-14H2,1H3,(H,22,28)(H,23,26)/p+1/t15-,16+,21-/m0/s1
InChIKeyQJBQJWBOJIHGKF-MRUHUIDDSA-O
MW385.49 g/mol
LogP0.58
Rot. Bonds4

About 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (PubChem CID 11931805) has the molecular formula C21H29N4O3+ and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
PubChem CID11931805
Molecular FormulaC21H29N4O3+
Molecular Weight385.49 g/mol
Exact Mass385.22
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
SMILESC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)C1=O
InChIInChI=1S/C21H28N4O3/c1-21(17-9-3-2-4-10-17)19(27)25(20(28)22-21)23-18(26)14-24-12-11-15-7-5-6-8-16(15)13-24/h2-4,9-10,15-16H,5-8,11-14H2,1H3,(H,22,28)(H,23,26)/p+1/t15-,16+,21-/m0/s1
InChIKeyQJBQJWBOJIHGKF-MRUHUIDDSA-O
XLogP0.58
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (CID 11931805) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)C1=O.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?
The InChIKey is QJBQJWBOJIHGKF-MRUHUIDDSA-O. The full InChI is InChI=1S/C21H28N4O3/c1-21(17-9-3-2-4-10-17)19(27)25(20(28)22-21)23-18(26)14-24-12-11-15-7-5-6-8-16(15)13-24/h2-4,9-10,15-16H,5-8,11-14H2,1H3,(H,22,28)(H,23,26)/p+1/t15-,16+,21-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide has a molecular weight of 385.49 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is sourced from PubChem (CID 11931805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).