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

C24H28N4O4 — CID 56860697

IUPAC1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)cc1C
InChIInChI=1S/C24H28N4O4/c1-15-8-9-18(10-16(15)2)25-24(31)26-19-11-21-22(29)27-20(23(30)28(21)12-19)14-32-13-17-6-4-3-5-7-17/h3-10,19-21H,11-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t19-,20-,21-/m0/s1
InChIKeyRMLRLLMXXGAGGW-ACRUOGEOSA-N
MW436.51 g/mol
LogP2.11
Rot. Bonds6

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

1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea (PubChem CID 56860697) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea
PubChem CID56860697
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)cc1C
InChIInChI=1S/C24H28N4O4/c1-15-8-9-18(10-16(15)2)25-24(31)26-19-11-21-22(29)27-20(23(30)28(21)12-19)14-32-13-17-6-4-3-5-7-17/h3-10,19-21H,11-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t19-,20-,21-/m0/s1
InChIKeyRMLRLLMXXGAGGW-ACRUOGEOSA-N
XLogP2.11
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea (CID 56860697) is 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](COCc4ccccc4)C(=O)N3C2)cc1C.
What is the InChIKey of 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is RMLRLLMXXGAGGW-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15-8-9-18(10-16(15)2)25-24(31)26-19-11-21-22(29)27-20(23(30)28(21)12-19)14-32-13-17-6-4-3-5-7-17/h3-10,19-21H,11-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t19-,20-,21-/m0/s1.
What are the key properties of 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea?
1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 436.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 56860697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).