2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide

C18H30N6O2 — CID 70726818

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide
SMILESCN1CCCN(CC(=O)NCC2CCN(c3cnn(C)c(=O)c3)C2)CC1
InChIInChI=1S/C18H30N6O2/c1-21-5-3-6-23(9-8-21)14-17(25)19-11-15-4-7-24(13-15)16-10-18(26)22(2)20-12-16/h10,12,15H,3-9,11,13-14H2,1-2H3,(H,19,25)
InChIKeyAMNZLXJNIJUSSO-UHFFFAOYSA-N
MW362.48 g/mol
LogP-0.64
Rot. Bonds5

About 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide

2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide (PubChem CID 70726818) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide
PubChem CID70726818
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide
SMILESCN1CCCN(CC(=O)NCC2CCN(c3cnn(C)c(=O)c3)C2)CC1
InChIInChI=1S/C18H30N6O2/c1-21-5-3-6-23(9-8-21)14-17(25)19-11-15-4-7-24(13-15)16-10-18(26)22(2)20-12-16/h10,12,15H,3-9,11,13-14H2,1-2H3,(H,19,25)
InChIKeyAMNZLXJNIJUSSO-UHFFFAOYSA-N
XLogP-0.64
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide (CID 70726818) is 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide is CN1CCCN(CC(=O)NCC2CCN(c3cnn(C)c(=O)c3)C2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is AMNZLXJNIJUSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-21-5-3-6-23(9-8-21)14-17(25)19-11-15-4-7-24(13-15)16-10-18(26)22(2)20-12-16/h10,12,15H,3-9,11,13-14H2,1-2H3,(H,19,25).
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide?
2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 362.48 g/mol, XLogP of -0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 70726818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).