7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one

C24H30N4O2 — CID 86894760

IUPAC7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)CC3CCCN3c3cccnn3)c2cc1C(C)C
InChIInChI=1S/C24H30N4O2/c1-16(2)20-13-21-18(12-24(29)30-22(21)11-17(20)3)14-27(4)15-19-7-6-10-28(19)23-8-5-9-25-26-23/h5,8-9,11-13,16,19H,6-7,10,14-15H2,1-4H3
InChIKeyUIKSBTJFVIXQOI-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.12
Rot. Bonds6

About 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one

7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one (PubChem CID 86894760) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one
PubChem CID86894760
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN(C)CC3CCCN3c3cccnn3)c2cc1C(C)C
InChIInChI=1S/C24H30N4O2/c1-16(2)20-13-21-18(12-24(29)30-22(21)11-17(20)3)14-27(4)15-19-7-6-10-28(19)23-8-5-9-25-26-23/h5,8-9,11-13,16,19H,6-7,10,14-15H2,1-4H3
InChIKeyUIKSBTJFVIXQOI-UHFFFAOYSA-N
XLogP4.12
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778274
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95600328
4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8747302
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778278
(1S)-N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]ethanamine
CID 95600314
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 86894511
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
CID 86894683
N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778280
5,5-dimethyl-3-[2-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]ethyl]imidazolidine-2,4-dione
CID 95600301
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95600239

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one?
The IUPAC name of 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one (CID 86894760) is 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one?
The canonical SMILES for 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CN(C)CC3CCCN3c3cccnn3)c2cc1C(C)C.
What is the InChIKey of 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one?
The InChIKey is UIKSBTJFVIXQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16(2)20-13-21-18(12-24(29)30-22(21)11-17(20)3)14-27(4)15-19-7-6-10-28(19)23-8-5-9-25-26-23/h5,8-9,11-13,16,19H,6-7,10,14-15H2,1-4H3.
What are the key properties of 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one?
7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one has a molecular weight of 406.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 86894760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).