(1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C19H25N3O2 — CID 118734876

IUPAC(1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1
InChIInChI=1S/C19H25N3O2/c1-13-4-2-9-22(13)10-3-11-24-15-7-5-14(6-8-15)18-16-12-17(16)19(23)21-20-18/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,21,23)/t13-,16-,17+/m1/s1
InChIKeyFJHKZEVPGYADEG-XYPHTWIQSA-N
MW327.43 g/mol
LogP2.41
Rot. Bonds6

About (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

(1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 118734876) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name(1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID118734876
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1
InChIInChI=1S/C19H25N3O2/c1-13-4-2-9-22(13)10-3-11-24-15-7-5-14(6-8-15)18-16-12-17(16)19(23)21-20-18/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,21,23)/t13-,16-,17+/m1/s1
InChIKeyFJHKZEVPGYADEG-XYPHTWIQSA-N
XLogP2.41
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Irdabisant
CID 25070031
3(2H)-Pyridazinone, 4,5-dihydro-6-(4-propoxyphenyl)-
CID 217732
Irdabisant Hydrochloride
CID 53363810
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 23725172
3-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
CID 24993178
6-{4-[3-((R)-2-Methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one
CID 24994127
4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 53363442
3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753626
3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753627
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 56658547
5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one
CID 56835090
(4R)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57396087

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 118734876) is (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1.
What is the InChIKey of (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is FJHKZEVPGYADEG-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-4-2-9-22(13)10-3-11-24-15-7-5-14(6-8-15)18-16-12-17(16)19(23)21-20-18/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,21,23)/t13-,16-,17+/m1/s1.
What are the key properties of (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
(1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 327.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 118734876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).