1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone

C27H32BrClN4O4 — CID 59827303

IUPAC1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone
SMILESC=C1CCC(c2ccc(OCC(=O)N3CCC(NC[C@H](O)COc4cccc(Br)c4)CC3)c(Cl)c2)=NN1
InChIInChI=1S/C27H32BrClN4O4/c1-18-5-7-25(32-31-18)19-6-8-26(24(29)13-19)37-17-27(35)33-11-9-21(10-12-33)30-15-22(34)16-36-23-4-2-3-20(28)14-23/h2-4,6,8,13-14,21-22,30-31,34H,1,5,7,9-12,15-17H2/t22-/m0/s1
InChIKeyVJNDRODZXDMTLJ-QFIPXVFZSA-N
MW591.93 g/mol
LogP4.10
Rot. Bonds10

About 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone

1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone (PubChem CID 59827303) has the molecular formula C27H32BrClN4O4 and a molecular weight of 591.93 g/mol. Its IUPAC name is 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone
PubChem CID59827303
Molecular FormulaC27H32BrClN4O4
Molecular Weight591.93 g/mol
Exact Mass590.13
IUPAC Name1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone
SMILESC=C1CCC(c2ccc(OCC(=O)N3CCC(NC[C@H](O)COc4cccc(Br)c4)CC3)c(Cl)c2)=NN1
InChIInChI=1S/C27H32BrClN4O4/c1-18-5-7-25(32-31-18)19-6-8-26(24(29)13-19)37-17-27(35)33-11-9-21(10-12-33)30-15-22(34)16-36-23-4-2-3-20(28)14-23/h2-4,6,8,13-14,21-22,30-31,34H,1,5,7,9-12,15-17H2/t22-/m0/s1
InChIKeyVJNDRODZXDMTLJ-QFIPXVFZSA-N
XLogP4.10
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.93
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone?
The IUPAC name of 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone (CID 59827303) is 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone?
The canonical SMILES for 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone is C=C1CCC(c2ccc(OCC(=O)N3CCC(NC[C@H](O)COc4cccc(Br)c4)CC3)c(Cl)c2)=NN1.
What is the InChIKey of 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone?
The InChIKey is VJNDRODZXDMTLJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32BrClN4O4/c1-18-5-7-25(32-31-18)19-6-8-26(24(29)13-19)37-17-27(35)33-11-9-21(10-12-33)30-15-22(34)16-36-23-4-2-3-20(28)14-23/h2-4,6,8,13-14,21-22,30-31,34H,1,5,7,9-12,15-17H2/t22-/m0/s1.
What are the key properties of 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone?
1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone has a molecular weight of 591.93 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone is sourced from PubChem (CID 59827303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).