1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea

C16H18Cl2N4O4 — CID 56857656

IUPAC1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea
SMILESC[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3Cl)CN2C1=O
InChIInChI=1S/C16H18Cl2N4O4/c1-7(23)13-15(25)22-6-9(5-12(22)14(24)21-13)19-16(26)20-11-3-2-8(17)4-10(11)18/h2-4,7,9,12-13,23H,5-6H2,1H3,(H,21,24)(H2,19,20,26)/t7-,9-,12-,13+/m0/s1
InChIKeyDQHCPRGKZIBUQE-MPZLTGKNSA-N
MW401.25 g/mol
LogP0.96
Rot. Bonds3

About 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea

1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea (PubChem CID 56857656) has the molecular formula C16H18Cl2N4O4 and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea
PubChem CID56857656
Molecular FormulaC16H18Cl2N4O4
Molecular Weight401.25 g/mol
Exact Mass400.07
IUPAC Name1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea
SMILESC[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3Cl)CN2C1=O
InChIInChI=1S/C16H18Cl2N4O4/c1-7(23)13-15(25)22-6-9(5-12(22)14(24)21-13)19-16(26)20-11-3-2-8(17)4-10(11)18/h2-4,7,9,12-13,23H,5-6H2,1H3,(H,21,24)(H2,19,20,26)/t7-,9-,12-,13+/m0/s1
InChIKeyDQHCPRGKZIBUQE-MPZLTGKNSA-N
XLogP0.96
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea (CID 56857656) is 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea is C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(Cl)cc3Cl)CN2C1=O.
What is the InChIKey of 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is DQHCPRGKZIBUQE-MPZLTGKNSA-N. The full InChI is InChI=1S/C16H18Cl2N4O4/c1-7(23)13-15(25)22-6-9(5-12(22)14(24)21-13)19-16(26)20-11-3-2-8(17)4-10(11)18/h2-4,7,9,12-13,23H,5-6H2,1H3,(H,21,24)(H2,19,20,26)/t7-,9-,12-,13+/m0/s1.
What are the key properties of 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea?
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 401.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 56857656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).