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

C20H29N5O3 — CID 56853356

IUPAC1-[(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
SMILESCCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N3C2)cc1
InChIInChI=1S/C20H29N5O3/c1-2-13-6-8-14(9-7-13)22-20(28)23-15-11-17-18(26)24-16(5-3-4-10-21)19(27)25(17)12-15/h6-9,15-17H,2-5,10-12,21H2,1H3,(H,24,26)(H2,22,23,28)/t15-,16-,17-/m0/s1
InChIKeyVXHGRENIXPKFMB-ULQDDVLXSA-N
MW387.48 g/mol
LogP0.97
Rot. Bonds7

About 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

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 (PubChem CID 56853356) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID56853356
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name1-[(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
SMILESCCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N3C2)cc1
InChIInChI=1S/C20H29N5O3/c1-2-13-6-8-14(9-7-13)22-20(28)23-15-11-17-18(26)24-16(5-3-4-10-21)19(27)25(17)12-15/h6-9,15-17H,2-5,10-12,21H2,1H3,(H,24,26)(H2,22,23,28)/t15-,16-,17-/m0/s1
InChIKeyVXHGRENIXPKFMB-ULQDDVLXSA-N
XLogP0.97
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
(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
1-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-fluorophenyl)urea
CID 126460867
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
1-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)urea
CID 56857871
1-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56854674
1-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-cyclohexylurea
CID 126460985
(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2-methylphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852777
(3S,7S,8aS)-3-(4-aminobutyl)-7-[(2,4-difluorophenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56856138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N3C2)cc1.
What is the InChIKey of 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?
The InChIKey is VXHGRENIXPKFMB-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-2-13-6-8-14(9-7-13)22-20(28)23-15-11-17-18(26)24-16(5-3-4-10-21)19(27)25(17)12-15/h6-9,15-17H,2-5,10-12,21H2,1H3,(H,24,26)(H2,22,23,28)/t15-,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 387.48 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56853356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).