1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride

C17H31ClN4O2 — CID 120656749

IUPAC1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
SMILESCl.O=C(NCCCC(=O)N1C[C@H]2CNC[C@H]2C1)NC1CCCCC1
InChIInChI=1S/C17H30N4O2.ClH/c22-16(21-11-13-9-18-10-14(13)12-21)7-4-8-19-17(23)20-15-5-2-1-3-6-15;/h13-15,18H,1-12H2,(H2,19,20,23);1H/t13-,14+;
InChIKeyKNGDEGRAQFBNDA-KAECKJJSSA-N
MW358.91 g/mol
LogP1.50
Rot. Bonds5

About 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride

1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride (PubChem CID 120656749) has the molecular formula C17H31ClN4O2 and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
PubChem CID120656749
Molecular FormulaC17H31ClN4O2
Molecular Weight358.91 g/mol
Exact Mass358.21
IUPAC Name1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
SMILESCl.O=C(NCCCC(=O)N1C[C@H]2CNC[C@H]2C1)NC1CCCCC1
InChIInChI=1S/C17H30N4O2.ClH/c22-16(21-11-13-9-18-10-14(13)12-21)7-4-8-19-17(23)20-15-5-2-1-3-6-15;/h13-15,18H,1-12H2,(H2,19,20,23);1H/t13-,14+;
InChIKeyKNGDEGRAQFBNDA-KAECKJJSSA-N
XLogP1.50
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride with MolForge

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Related Compounds

1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-cyclohexylurea;hydrochloride
CID 120659500
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119410465
1-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354504
1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea
CID 166206726
4-(cyclohexylcarbamoylamino)-N-piperidin-3-ylbutanamide
CID 119425673
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
1-cyclohexyl-3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]urea
CID 18152043
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 120810145
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CID 119534786

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride?
The IUPAC name of 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride (CID 120656749) is 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride.
What is the SMILES notation for 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride?
The canonical SMILES for 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride is Cl.O=C(NCCCC(=O)N1C[C@H]2CNC[C@H]2C1)NC1CCCCC1.
What is the InChIKey of 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride?
The InChIKey is KNGDEGRAQFBNDA-KAECKJJSSA-N. The full InChI is InChI=1S/C17H30N4O2.ClH/c22-16(21-11-13-9-18-10-14(13)12-21)7-4-8-19-17(23)20-15-5-2-1-3-6-15;/h13-15,18H,1-12H2,(H2,19,20,23);1H/t13-,14+;.
What are the key properties of 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride?
1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride has a molecular weight of 358.91 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride is sourced from PubChem (CID 120656749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).