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

C19H26N4O3 — CID 56856851

IUPAC1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)N[C@@H](C)c3ccccc3)CN2C1=O
InChIInChI=1S/C19H26N4O3/c1-11(2)16-18(25)23-10-14(9-15(23)17(24)22-16)21-19(26)20-12(3)13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3,(H,22,24)(H2,20,21,26)/t12-,14-,15-,16-/m0/s1
InChIKeyNXUOZNFOQDFMJH-TUUVXOQKSA-N
MW358.44 g/mol
LogP1.17
Rot. Bonds4

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

1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 56856851) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
PubChem CID56856851
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)N[C@@H](C)c3ccccc3)CN2C1=O
InChIInChI=1S/C19H26N4O3/c1-11(2)16-18(25)23-10-14(9-15(23)17(24)22-16)21-19(26)20-12(3)13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3,(H,22,24)(H2,20,21,26)/t12-,14-,15-,16-/m0/s1
InChIKeyNXUOZNFOQDFMJH-TUUVXOQKSA-N
XLogP1.17
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea (CID 56856851) is 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)N[C@@H](C)c3ccccc3)CN2C1=O.
What is the InChIKey of 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is NXUOZNFOQDFMJH-TUUVXOQKSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-11(2)16-18(25)23-10-14(9-15(23)17(24)22-16)21-19(26)20-12(3)13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3,(H,22,24)(H2,20,21,26)/t12-,14-,15-,16-/m0/s1.
What are the key properties of 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea?
1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 358.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 56856851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).