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-chloro-2-methylphenyl)urea

C19H26ClN5O3 — CID 126460218

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-chloro-2-methylphenyl)urea
SMILESCc1cc(Cl)ccc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1
InChIInChI=1S/C19H26ClN5O3/c1-11-8-12(20)5-6-14(11)24-19(28)22-13-9-16-17(26)23-15(4-2-3-7-21)18(27)25(16)10-13/h5-6,8,13,15-16H,2-4,7,9-10,21H2,1H3,(H,23,26)(H2,22,24,28)/t13-,15-,16-/m0/s1
InChIKeyGZZCJUSUODIKRQ-BPUTZDHNSA-N
MW407.90 g/mol
LogP1.37
Rot. Bonds6

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-chloro-2-methylphenyl)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-chloro-2-methylphenyl)urea (PubChem CID 126460218) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 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-chloro-2-methylphenyl)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-chloro-2-methylphenyl)urea
PubChem CID126460218
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
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-chloro-2-methylphenyl)urea
SMILESCc1cc(Cl)ccc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1
InChIInChI=1S/C19H26ClN5O3/c1-11-8-12(20)5-6-14(11)24-19(28)22-13-9-16-17(26)23-15(4-2-3-7-21)18(27)25(16)10-13/h5-6,8,13,15-16H,2-4,7,9-10,21H2,1H3,(H,23,26)(H2,22,24,28)/t13-,15-,16-/m0/s1
InChIKeyGZZCJUSUODIKRQ-BPUTZDHNSA-N
XLogP1.37
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.37
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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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-chloro-2-methylphenyl)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-chloro-2-methylphenyl)urea (CID 126460218) 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-chloro-2-methylphenyl)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-chloro-2-methylphenyl)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-chloro-2-methylphenyl)urea is Cc1cc(Cl)ccc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N2C1.
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-chloro-2-methylphenyl)urea?
The InChIKey is GZZCJUSUODIKRQ-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c1-11-8-12(20)5-6-14(11)24-19(28)22-13-9-16-17(26)23-15(4-2-3-7-21)18(27)25(16)10-13/h5-6,8,13,15-16H,2-4,7,9-10,21H2,1H3,(H,23,26)(H2,22,24,28)/t13-,15-,16-/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-chloro-2-methylphenyl)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-chloro-2-methylphenyl)urea has a molecular weight of 407.90 g/mol, XLogP of 1.37, 6 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-chloro-2-methylphenyl)urea is sourced from PubChem (CID 126460218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).