1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride

C17H23ClN4O2 — CID 120657031

IUPAC1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride
SMILESCl.O=C(Nc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1)NC1CC1
InChIInChI=1S/C17H22N4O2.ClH/c22-16(21-9-12-7-18-8-13(12)10-21)11-2-1-3-15(6-11)20-17(23)19-14-4-5-14;/h1-3,6,12-14,18H,4-5,7-10H2,(H2,19,20,23);1H/t12-,13+;
InChIKeyCEKAPNVXIDOXRJ-OEEJBDNKSA-N
MW350.85 g/mol
LogP1.68
Rot. Bonds3

About 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride

1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride (PubChem CID 120657031) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride.

Molecular Properties

Compound Name1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride
PubChem CID120657031
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride
SMILESCl.O=C(Nc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1)NC1CC1
InChIInChI=1S/C17H22N4O2.ClH/c22-16(21-9-12-7-18-8-13(12)10-21)11-2-1-3-15(6-11)20-17(23)19-14-4-5-14;/h1-3,6,12-14,18H,4-5,7-10H2,(H2,19,20,23);1H/t12-,13+;
InChIKeyCEKAPNVXIDOXRJ-OEEJBDNKSA-N
XLogP1.68
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride with MolForge

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Related Compounds

1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride
CID 119639329
N-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide;hydrochloride
CID 120655838
1-[3-(3-benzylazetidine-1-carbonyl)phenyl]-3-cyclopropylurea
CID 136521438
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
1-cyclopentyl-3-[3-(morpholine-4-carbonyl)phenyl]urea
CID 51082716
1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259644
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 61150447
1-[3-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-3-cyclopropylurea
CID 120803277
1-cyclopropyl-3-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 55883600
3-(cyclopropylcarbamoylamino)-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119826264
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-phenoxyphenyl)methanone
CID 120655666

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride?
The IUPAC name of 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride (CID 120657031) is 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride.
What is the SMILES notation for 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride?
The canonical SMILES for 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride is Cl.O=C(Nc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1)NC1CC1.
What is the InChIKey of 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride?
The InChIKey is CEKAPNVXIDOXRJ-OEEJBDNKSA-N. The full InChI is InChI=1S/C17H22N4O2.ClH/c22-16(21-9-12-7-18-8-13(12)10-21)11-2-1-3-15(6-11)20-17(23)19-14-4-5-14;/h1-3,6,12-14,18H,4-5,7-10H2,(H2,19,20,23);1H/t12-,13+;.
What are the key properties of 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride?
1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride is sourced from PubChem (CID 120657031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).