1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea

C21H36N4O2 — CID 654816

IUPAC1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1
InChIInChI=1S/C21H36N4O2/c26-19(25-15-14-24-13-7-10-18(24)16-25)21(11-5-2-6-12-21)23-20(27)22-17-8-3-1-4-9-17/h17-18H,1-16H2,(H2,22,23,27)
InChIKeyNYYWDZXFMPIOHW-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.63
Rot. Bonds3

About 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea

1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea (PubChem CID 654816) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea
PubChem CID654816
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1
InChIInChI=1S/C21H36N4O2/c26-19(25-15-14-24-13-7-10-18(24)16-25)21(11-5-2-6-12-21)23-20(27)22-17-8-3-1-4-9-17/h17-18H,1-16H2,(H2,22,23,27)
InChIKeyNYYWDZXFMPIOHW-UHFFFAOYSA-N
XLogP2.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea?
The IUPAC name of 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea (CID 654816) is 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea?
The canonical SMILES for 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea is O=C(NC1CCCCC1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1.
What is the InChIKey of 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea?
The InChIKey is NYYWDZXFMPIOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c26-19(25-15-14-24-13-7-10-18(24)16-25)21(11-5-2-6-12-21)23-20(27)22-17-8-3-1-4-9-17/h17-18H,1-16H2,(H2,22,23,27).
What are the key properties of 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea?
1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea has a molecular weight of 376.55 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohexyl]-3-cyclohexylurea is sourced from PubChem (CID 654816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).