3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

C18H25N5O — CID 154801740

IUPAC3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESc1cncc(CC2CCN(Cc3nnc4n3CCOCC4)CC2)c1
InChIInChI=1S/C18H25N5O/c1-2-16(13-19-6-1)12-15-3-7-22(8-4-15)14-18-21-20-17-5-10-24-11-9-23(17)18/h1-2,6,13,15H,3-5,7-12,14H2
InChIKeyMMBNHEDHHPQXOM-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.70
Rot. Bonds4

About 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (PubChem CID 154801740) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.

Molecular Properties

Compound Name3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
PubChem CID154801740
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESc1cncc(CC2CCN(Cc3nnc4n3CCOCC4)CC2)c1
InChIInChI=1S/C18H25N5O/c1-2-16(13-19-6-1)12-15-3-7-22(8-4-15)14-18-21-20-17-5-10-24-11-9-23(17)18/h1-2,6,13,15H,3-5,7-12,14H2
InChIKeyMMBNHEDHHPQXOM-UHFFFAOYSA-N
XLogP1.70
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine with MolForge

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Related Compounds

3-(oxan-4-ylmethyl)pyridine;hydrochloride
CID 175648027
3-[(1-ethylpiperidin-4-yl)methyl]pyridine
CID 95821334
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
7-(oxolan-3-ylmethyl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56901733
7-[[(3R)-oxolan-3-yl]methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 95715174
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97413613
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 118789179
3-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]pyridine;hydrochloride
CID 120849136
3-[(1-tert-butylpiperidin-4-yl)methyl]pyridine
CID 121450514
3-[[1-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]methyl]pyridine
CID 75451916
2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanamine;hydrochloride
CID 17245035

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The IUPAC name of 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (CID 154801740) is 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.
What is the SMILES notation for 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The canonical SMILES for 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is c1cncc(CC2CCN(Cc3nnc4n3CCOCC4)CC2)c1.
What is the InChIKey of 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The InChIKey is MMBNHEDHHPQXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-2-16(13-19-6-1)12-15-3-7-22(8-4-15)14-18-21-20-17-5-10-24-11-9-23(17)18/h1-2,6,13,15H,3-5,7-12,14H2.
What are the key properties of 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine has a molecular weight of 327.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is sourced from PubChem (CID 154801740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).