5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane

C27H30N6O3 — CID 126602839

IUPAC5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane
SMILESc1cc(-c2cnc(Oc3ccc4cc(CN5CCC(N6CCOCOC6)CC5)ccc4c3)nc2)[nH]n1
InChIInChI=1S/C27H30N6O3/c1-2-22-14-25(36-27-28-15-23(16-29-27)26-5-8-30-31-26)4-3-21(22)13-20(1)17-32-9-6-24(7-10-32)33-11-12-34-19-35-18-33/h1-5,8,13-16,24H,6-7,9-12,17-19H2,(H,30,31)
InChIKeyXNGKAGYRCSFLNW-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.04
Rot. Bonds6

About 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane

5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane (PubChem CID 126602839) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane.

Molecular Properties

Compound Name5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane
PubChem CID126602839
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane
SMILESc1cc(-c2cnc(Oc3ccc4cc(CN5CCC(N6CCOCOC6)CC5)ccc4c3)nc2)[nH]n1
InChIInChI=1S/C27H30N6O3/c1-2-22-14-25(36-27-28-15-23(16-29-27)26-5-8-30-31-26)4-3-21(22)13-20(1)17-32-9-6-24(7-10-32)33-11-12-34-19-35-18-33/h1-5,8,13-16,24H,6-7,9-12,17-19H2,(H,30,31)
InChIKeyXNGKAGYRCSFLNW-UHFFFAOYSA-N
XLogP4.04
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane with MolForge

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Related Compounds

[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl] carbamate
CID 129110815
5-(1H-pyrazol-5-yl)-2-[6-(pyrrolidin-1-ylmethyl)naphthalen-2-yl]oxypyridine
CID 72950855
(3S)-3-hydroxy-1-[1-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 87055521
3-hydroxy-1-[1-[[6-[2-methyl-6-(1H-pyrazol-5-yl)cycloocta-1,5,7-trien-1-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 123798833
4-[1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidin-4-yl]morpholine
CID 59577527
4-[[4-cyclopropyl-2-(1H-pyrazol-5-yl)quinolin-6-yl]methyl]morpholine
CID 170504848
5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole
CID 77090131
4-[1-(2,3-dihydro-1H-indol-5-ylmethyl)pyrrolidin-3-yl]morpholine
CID 63534593
1-[(6-methoxynaphthalen-2-yl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine
CID 125118230
4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(naphthalen-2-yloxymethyl)morpholine
CID 10225899
methane;1-piperazin-1-ylethanone;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]naphthalen-2-yl]methyl]piperazin-1-yl]ethanone;6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]naphthalene-2-carbaldehyde;1-[4-[[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]naphthalen-2-yl]methyl]piperazin-1-yl]ethanone
CID 161371729
4-[4-[[4,4-dimethyl-2-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thiophen-2-yl]cyclohexen-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
CID 175274815

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane?
The IUPAC name of 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane (CID 126602839) is 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane.
What is the SMILES notation for 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane?
The canonical SMILES for 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane is c1cc(-c2cnc(Oc3ccc4cc(CN5CCC(N6CCOCOC6)CC5)ccc4c3)nc2)[nH]n1.
What is the InChIKey of 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane?
The InChIKey is XNGKAGYRCSFLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-2-22-14-25(36-27-28-15-23(16-29-27)26-5-8-30-31-26)4-3-21(22)13-20(1)17-32-9-6-24(7-10-32)33-11-12-34-19-35-18-33/h1-5,8,13-16,24H,6-7,9-12,17-19H2,(H,30,31).
What are the key properties of 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane?
5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane has a molecular weight of 486.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[6-[5-(1H-pyrazol-5-yl)pyrimidin-2-yl]oxynaphthalen-2-yl]methyl]piperidin-4-yl]-1,3,5-dioxazepane is sourced from PubChem (CID 126602839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).