2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one

C17H29N5O — CID 97274822

IUPAC2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCCN1CCC[C@@H]1Cn1ncc(N2CCCN(C)CC2)cc1=O
InChIInChI=1S/C17H29N5O/c1-3-20-8-4-6-15(20)14-22-17(23)12-16(13-18-22)21-9-5-7-19(2)10-11-21/h12-13,15H,3-11,14H2,1-2H3/t15-/m1/s1
InChIKeyQZEXVFYVLGJSKI-OAHLLOKOSA-N
MW319.45 g/mol
LogP0.87
Rot. Bonds4

About 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one

2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one (PubChem CID 97274822) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
PubChem CID97274822
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCCN1CCC[C@@H]1Cn1ncc(N2CCCN(C)CC2)cc1=O
InChIInChI=1S/C17H29N5O/c1-3-20-8-4-6-15(20)14-22-17(23)12-16(13-18-22)21-9-5-7-19(2)10-11-21/h12-13,15H,3-11,14H2,1-2H3/t15-/m1/s1
InChIKeyQZEXVFYVLGJSKI-OAHLLOKOSA-N
XLogP0.87
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one (CID 97274822) is 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one is CCN1CCC[C@@H]1Cn1ncc(N2CCCN(C)CC2)cc1=O.
What is the InChIKey of 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The InChIKey is QZEXVFYVLGJSKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H29N5O/c1-3-20-8-4-6-15(20)14-22-17(23)12-16(13-18-22)21-9-5-7-19(2)10-11-21/h12-13,15H,3-11,14H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one has a molecular weight of 319.45 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one is sourced from PubChem (CID 97274822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).