N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide

C20H28N4O3 — CID 56852909

IUPACN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N3C2)cc1
InChIInChI=1S/C20H28N4O3/c1-2-13-6-8-14(9-7-13)18(25)22-15-11-17-19(26)23-16(5-3-4-10-21)20(27)24(17)12-15/h6-9,15-17H,2-5,10-12,21H2,1H3,(H,22,25)(H,23,26)/t15-,16-,17-/m0/s1
InChIKeyLNEYUSBCWSIIOA-ULQDDVLXSA-N
MW372.47 g/mol
LogP0.58
Rot. Bonds7

About N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide

N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide (PubChem CID 56852909) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide
PubChem CID56852909
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N3C2)cc1
InChIInChI=1S/C20H28N4O3/c1-2-13-6-8-14(9-7-13)18(25)22-15-11-17-19(26)23-16(5-3-4-10-21)20(27)24(17)12-15/h6-9,15-17H,2-5,10-12,21H2,1H3,(H,22,25)(H,23,26)/t15-,16-,17-/m0/s1
InChIKeyLNEYUSBCWSIIOA-ULQDDVLXSA-N
XLogP0.58
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-ethylphenyl)urea
CID 56853356
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzamide
CID 56859454
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56851956
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-chlorothiophene-2-carboxamide
CID 56857388
(4-fluorophenyl) N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461061
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-fluorophenyl)urea
CID 56858348
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
1-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-2-methylphenyl)urea
CID 56855353
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56860437
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methoxybenzamide
CID 56854013
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56859099

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide (CID 56852909) is N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide is CCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N3C2)cc1.
What is the InChIKey of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide?
The InChIKey is LNEYUSBCWSIIOA-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-2-13-6-8-14(9-7-13)18(25)22-15-11-17-19(26)23-16(5-3-4-10-21)20(27)24(17)12-15/h6-9,15-17H,2-5,10-12,21H2,1H3,(H,22,25)(H,23,26)/t15-,16-,17-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide?
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide has a molecular weight of 372.47 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-ethylbenzamide is sourced from PubChem (CID 56852909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).