1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea

C27H34N6O3 — CID 26762344

IUPAC1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)N2C1
InChIInChI=1S/C27H34N6O3/c34-25(32-15-13-31(14-16-32)22-9-5-2-6-10-22)12-11-23-18-28-26(35)24-17-21(19-33(23)24)30-27(36)29-20-7-3-1-4-8-20/h1-10,21,23-24H,11-19H2,(H,28,35)(H2,29,30,36)/t21-,23+,24-/m0/s1
InChIKeyISOMJIDOYRLBLM-QTJGBDASSA-N
MW490.61 g/mol
LogP1.88
Rot. Bonds6

About 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea

1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea (PubChem CID 26762344) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
PubChem CID26762344
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)N2C1
InChIInChI=1S/C27H34N6O3/c34-25(32-15-13-31(14-16-32)22-9-5-2-6-10-22)12-11-23-18-28-26(35)24-17-21(19-33(23)24)30-27(36)29-20-7-3-1-4-8-20/h1-10,21,23-24H,11-19H2,(H,28,35)(H2,29,30,36)/t21-,23+,24-/m0/s1
InChIKeyISOMJIDOYRLBLM-QTJGBDASSA-N
XLogP1.88
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea with MolForge

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-phenyltetrahydro-1(2H)-pyrazinecarboxamide
CID 2812685
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CID 166451583
N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)palmitamide
CID 25105697
2-(3-(1-cyclodecylpiperidin-4-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-N-methylacetamide
CID 46880032
N-(2-Fluoro-phenyl)-2-[4-(3-phenyl-ureido)-piperidin-1-yl]-acetamide
CID 3220954
2-{3-[4-(4-fluorophenyl)-1-piperazinyl]propyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 3587301
2-{4-[4-(4-fluorophenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 4052712
N-(3-{4-[3-(1,3-dioxohexahydroimidazo[1,5-a]pyridin-2(3H)-yl)propyl]-1-piperazinyl}phenyl)-2-methylpropanamide
CID 4688504
2-[4-[4-(3-aminophenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 10524152
N-(3-{4-[3-(1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-propyl]-piperazin-1-yl}-phenyl)-isobutyramide
CID 10836894
8-Cyclohexyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 11781971
E3 ligase Ligand 29
CID 138467239

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The IUPAC name of 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea (CID 26762344) is 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)N2C1.
What is the InChIKey of 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
The InChIKey is ISOMJIDOYRLBLM-QTJGBDASSA-N. The full InChI is InChI=1S/C27H34N6O3/c34-25(32-15-13-31(14-16-32)22-9-5-2-6-10-22)12-11-23-18-28-26(35)24-17-21(19-33(23)24)30-27(36)29-20-7-3-1-4-8-20/h1-10,21,23-24H,11-19H2,(H,28,35)(H2,29,30,36)/t21-,23+,24-/m0/s1.
What are the key properties of 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea?
1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea has a molecular weight of 490.61 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea is sourced from PubChem (CID 26762344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).