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

C15H25N5O — CID 124753833

IUPAC5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one
SMILESCN1CCCN(c2cnn(C[C@H]3CCNC3)c(=O)c2)CC1
InChIInChI=1S/C15H25N5O/c1-18-5-2-6-19(8-7-18)14-9-15(21)20(17-11-14)12-13-3-4-16-10-13/h9,11,13,16H,2-8,10,12H2,1H3/t13-/m0/s1
InChIKeyMSRHISMNFICWLB-ZDUSSCGKSA-N
MW291.40 g/mol
LogP-0.01
Rot. Bonds3

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

5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one (PubChem CID 124753833) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one
PubChem CID124753833
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one
SMILESCN1CCCN(c2cnn(C[C@H]3CCNC3)c(=O)c2)CC1
InChIInChI=1S/C15H25N5O/c1-18-5-2-6-19(8-7-18)14-9-15(21)20(17-11-14)12-13-3-4-16-10-13/h9,11,13,16H,2-8,10,12H2,1H3/t13-/m0/s1
InChIKeyMSRHISMNFICWLB-ZDUSSCGKSA-N
XLogP-0.01
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one (CID 124753833) is 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one is CN1CCCN(c2cnn(C[C@H]3CCNC3)c(=O)c2)CC1.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is MSRHISMNFICWLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N5O/c1-18-5-2-6-19(8-7-18)14-9-15(21)20(17-11-14)12-13-3-4-16-10-13/h9,11,13,16H,2-8,10,12H2,1H3/t13-/m0/s1.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one?
5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 291.40 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 124753833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).