2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one

C21H27N3O2 — CID 59651957

IUPAC2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2
InChIInChI=1S/C21H27N3O2/c1-15-5-3-10-24(15)11-4-12-26-18-8-9-19-16(13-18)6-7-17-14-20(25)23(2)22-21(17)19/h8-9,13-15H,3-7,10-12H2,1-2H3/t15-/m1/s1
InChIKeyXOHLGPHQMURXNY-OAHLLOKOSA-N
MW353.47 g/mol
LogP2.80
Rot. Bonds5

About 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one

2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one (PubChem CID 59651957) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one.

Molecular Properties

Compound Name2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one
PubChem CID59651957
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2
InChIInChI=1S/C21H27N3O2/c1-15-5-3-10-24(15)11-4-12-26-18-8-9-19-16(13-18)6-7-17-14-20(25)23(2)22-21(17)19/h8-9,13-15H,3-7,10-12H2,1-2H3/t15-/m1/s1
InChIKeyXOHLGPHQMURXNY-OAHLLOKOSA-N
XLogP2.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Irdabisant
CID 25070031
Nafazatrom
CID 42923
Irdabisant Hydrochloride
CID 53363810
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 23725172
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
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
CID 56668789
2-(Cyclopentylmethyl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one
CID 9908438
2-Cyclopentyl-5,6-bis(4-methoxyphenyl)pyridazin-3-one
CID 10110067
2-(2-fluoroethyl)-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 24992190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one?
The IUPAC name of 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one (CID 59651957) is 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one.
What is the SMILES notation for 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one?
The canonical SMILES for 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2.
What is the InChIKey of 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one?
The InChIKey is XOHLGPHQMURXNY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-5-3-10-24(15)11-4-12-26-18-8-9-19-16(13-18)6-7-17-14-20(25)23(2)22-21(17)19/h8-9,13-15H,3-7,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one?
2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one has a molecular weight of 353.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydrobenzo[h]cinnolin-3-one is sourced from PubChem (CID 59651957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).