[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol

C14H21N3O — CID 63150729

IUPAC[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol
SMILESOCc1cccc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H21N3O/c18-11-12-4-1-6-14(15-12)17-9-3-8-16-7-2-5-13(16)10-17/h1,4,6,13,18H,2-3,5,7-11H2
InChIKeyWYUAWFHTOSYKBU-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.25
Rot. Bonds2

About [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol

[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol (PubChem CID 63150729) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol
PubChem CID63150729
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol
SMILESOCc1cccc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H21N3O/c18-11-12-4-1-6-14(15-12)17-9-3-8-16-7-2-5-13(16)10-17/h1,4,6,13,18H,2-3,5,7-11H2
InChIKeyWYUAWFHTOSYKBU-UHFFFAOYSA-N
XLogP1.25
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]methyl]ethanamine
CID 79945337
2-[1-[6-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]ethanol
CID 107228577
[6-[3-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]methanol
CID 106588319
[6-(azocan-1-yl)-2-pyridinyl]methanol
CID 62253750
N-[[6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]methyl]ethanamine
CID 79924667
1-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpiperidin-3-ol
CID 102964194
N-[[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-2-pyridinyl]methyl]propan-2-amine
CID 63169196
6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 63537874
2-[3-(azepan-1-yl)piperidin-1-yl]quinoline
CID 133454492
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylpyrimidin-2-amine
CID 80830977
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carbothioamide
CID 79935683
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carbonitrile
CID 78995478

Frequently Asked Questions

What is the IUPAC name of [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol?
The IUPAC name of [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol (CID 63150729) is [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol.
What is the SMILES notation for [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol?
The canonical SMILES for [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol is OCc1cccc(N2CCCN3CCCC3C2)n1.
What is the InChIKey of [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol?
The InChIKey is WYUAWFHTOSYKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c18-11-12-4-1-6-14(15-12)17-9-3-8-16-7-2-5-13(16)10-17/h1,4,6,13,18H,2-3,5,7-11H2.
What are the key properties of [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol?
[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol has a molecular weight of 247.34 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-pyridinyl]methanol is sourced from PubChem (CID 63150729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).