2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C16H25N3O — CID 79926333

IUPAC2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCOc1cc(CN2CCCN3CCCCC3C2)ccn1
InChIInChI=1S/C16H25N3O/c1-20-16-11-14(6-7-17-16)12-18-8-4-10-19-9-3-2-5-15(19)13-18/h6-7,11,15H,2-5,8-10,12-13H2,1H3
InChIKeyLGNGNLKJRKASTA-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.15
Rot. Bonds3

About 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79926333) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79926333
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCOc1cc(CN2CCCN3CCCCC3C2)ccn1
InChIInChI=1S/C16H25N3O/c1-20-16-11-14(6-7-17-16)12-18-8-4-10-19-9-3-2-5-15(19)13-18/h6-7,11,15H,2-5,8-10,12-13H2,1H3
InChIKeyLGNGNLKJRKASTA-UHFFFAOYSA-N
XLogP2.15
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine with MolForge

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Related Compounds

2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939483
[1-[(2-methoxy-4-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 62994364
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine
CID 63151728
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)pyridine-2-carbonitrile
CID 79932272
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-N-methylpyrimidin-2-amine
CID 171995780
N-[(2-methoxy-4-pyridinyl)methyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 47048297
2-N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 171997332
1-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidin-4-amine
CID 62993484
2-[(2-chloro-4-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78945351
N-[[1-[(2-methoxy-4-pyridinyl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 55142104

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79926333) is 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is COc1cc(CN2CCCN3CCCCC3C2)ccn1.
What is the InChIKey of 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is LGNGNLKJRKASTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-20-16-11-14(6-7-17-16)12-18-8-4-10-19-9-3-2-5-15(19)13-18/h6-7,11,15H,2-5,8-10,12-13H2,1H3.
What are the key properties of 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 275.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79926333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).