(8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione

C33H45N3O3 — CID 10392263

IUPAC(8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione
SMILESCCCN1C(=O)[C@@H]2CC(OCc3ccccc3)CN2C(=O)C12CCN(CCCCCCc1ccccc1)CC2
InChIInChI=1S/C33H45N3O3/c1-2-20-36-31(37)30-24-29(39-26-28-16-10-6-11-17-28)25-35(30)32(38)33(36)18-22-34(23-19-33)21-12-4-3-7-13-27-14-8-5-9-15-27/h5-6,8-11,14-17,29-30H,2-4,7,12-13,18-26H2,1H3/t29?,30-/m0/s1
InChIKeyGNOCWOXFWPMPKJ-ZSXSBBPPSA-N
MW531.74 g/mol
LogP5.06
Rot. Bonds12

About (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione

(8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione (PubChem CID 10392263) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione.

Molecular Properties

Compound Name(8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione
PubChem CID10392263
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name(8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione
SMILESCCCN1C(=O)[C@@H]2CC(OCc3ccccc3)CN2C(=O)C12CCN(CCCCCCc1ccccc1)CC2
InChIInChI=1S/C33H45N3O3/c1-2-20-36-31(37)30-24-29(39-26-28-16-10-6-11-17-28)25-35(30)32(38)33(36)18-22-34(23-19-33)21-12-4-3-7-13-27-14-8-5-9-15-27/h5-6,8-11,14-17,29-30H,2-4,7,12-13,18-26H2,1H3/t29?,30-/m0/s1
InChIKeyGNOCWOXFWPMPKJ-ZSXSBBPPSA-N
XLogP5.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione with MolForge

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Related Compounds

1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 23109302
benzyl N-[4-[(3S)-2,5-dioxo-9-(4-phenylbutyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate
CID 10210786
3-(cyclohexylmethyl)-8-(3-phenylpropyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109454
benzyl N-[4-[(3R)-2,5-dioxo-9-(3-phenylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate;hydrochloride
CID 10121116
3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109484
8-(3-phenylpropyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56910285
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
1-(3-methylbutyl)-8-(2-phenylethyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26221742
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
8-(3-methylbutyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109321
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
2-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]acetamide
CID 96558813

Frequently Asked Questions

What is the IUPAC name of (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione?
The IUPAC name of (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione (CID 10392263) is (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione.
What is the SMILES notation for (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione?
The canonical SMILES for (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione is CCCN1C(=O)[C@@H]2CC(OCc3ccccc3)CN2C(=O)C12CCN(CCCCCCc1ccccc1)CC2.
What is the InChIKey of (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione?
The InChIKey is GNOCWOXFWPMPKJ-ZSXSBBPPSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-2-20-36-31(37)30-24-29(39-26-28-16-10-6-11-17-28)25-35(30)32(38)33(36)18-22-34(23-19-33)21-12-4-3-7-13-27-14-8-5-9-15-27/h5-6,8-11,14-17,29-30H,2-4,7,12-13,18-26H2,1H3/t29?,30-/m0/s1.
What are the key properties of (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione?
(8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione has a molecular weight of 531.74 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1'-(6-phenylhexyl)-7-phenylmethoxy-2-propylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3,4'-piperidine]-1,4-dione is sourced from PubChem (CID 10392263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).