2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H23N3O — CID 79939483

IUPAC2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(CN2CCCN3CCCC3C2)ccn1
InChIInChI=1S/C15H23N3O/c1-19-15-10-13(5-6-16-15)11-17-7-3-9-18-8-2-4-14(18)12-17/h5-6,10,14H,2-4,7-9,11-12H2,1H3
InChIKeyHBKMXMSJMKNYFW-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.76
Rot. Bonds3

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

2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79939483) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79939483
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(CN2CCCN3CCCC3C2)ccn1
InChIInChI=1S/C15H23N3O/c1-19-15-10-13(5-6-16-15)11-17-7-3-9-18-8-2-4-14(18)12-17/h5-6,10,14H,2-4,7-9,11-12H2,1H3
InChIKeyHBKMXMSJMKNYFW-UHFFFAOYSA-N
XLogP1.76
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine
CID 63151728
[1-[(2-methoxy-4-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 62994364
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
2-N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 171997332
2-[(2-chloro-4-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78945351
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
N-[(2-methoxy-4-pyridinyl)methyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 47048297
N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171995771
1-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidin-4-amine
CID 62993484
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79939483) is 2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is COc1cc(CN2CCCN3CCCC3C2)ccn1.
What is the InChIKey of 2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is HBKMXMSJMKNYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-19-15-10-13(5-6-16-15)11-17-7-3-9-18-8-2-4-14(18)12-17/h5-6,10,14H,2-4,7-9,11-12H2,1H3.
What are the key properties of 2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 261.37 g/mol, XLogP of 1.76, 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]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79939483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).