[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone

C18H24N6O — CID 97390206

IUPAC[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCc2ncc(CN3CCCCC3)n2CC1
InChIInChI=1S/C18H24N6O/c25-18(15-4-6-20-21-12-15)23-9-5-17-19-13-16(24(17)11-10-23)14-22-7-2-1-3-8-22/h4,6,12-13H,1-3,5,7-11,14H2
InChIKeyWSTPUDUJSSLBFX-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.36
Rot. Bonds3

About [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone

[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone (PubChem CID 97390206) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone
PubChem CID97390206
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCc2ncc(CN3CCCCC3)n2CC1
InChIInChI=1S/C18H24N6O/c25-18(15-4-6-20-21-12-15)23-9-5-17-19-13-16(24(17)11-10-23)14-22-7-2-1-3-8-22/h4,6,12-13H,1-3,5,7-11,14H2
InChIKeyWSTPUDUJSSLBFX-UHFFFAOYSA-N
XLogP1.36
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97390202
[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827930
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
7-cyclopropylsulfonyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467021
2-cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467064
(4-methylpiperazin-1-yl)-pyridazin-4-ylmethanone
CID 112702155
(3-chlorophenyl)-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 155876586
[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone
CID 97466939
[4-(4-aminobutyl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 104668899
(4-ethylphenyl)-[4-(pyridazine-4-carbonyl)piperazin-1-yl]methanone
CID 146084360
3-[[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]benzonitrile
CID 97466999
morpholin-4-yl(pyridazin-4-yl)methanone
CID 115736040

Frequently Asked Questions

What is the IUPAC name of [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone (CID 97390206) is [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCc2ncc(CN3CCCCC3)n2CC1.
What is the InChIKey of [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone?
The InChIKey is WSTPUDUJSSLBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c25-18(15-4-6-20-21-12-15)23-9-5-17-19-13-16(24(17)11-10-23)14-22-7-2-1-3-8-22/h4,6,12-13H,1-3,5,7-11,14H2.
What are the key properties of [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone?
[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone has a molecular weight of 340.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97390206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).