3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid

C15H21N3O2 — CID 63151802

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CN1CCCN2CCCC2C1
InChIInChI=1S/C15H21N3O2/c19-15(20)14-12(4-1-6-16-14)10-17-7-3-9-18-8-2-5-13(18)11-17/h1,4,6,13H,2-3,5,7-11H2,(H,19,20)
InChIKeySKMFZDZSKNEJKD-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.45
Rot. Bonds3

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid (PubChem CID 63151802) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid
PubChem CID63151802
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CN1CCCN2CCCC2C1
InChIInChI=1S/C15H21N3O2/c19-15(20)14-12(4-1-6-16-14)10-17-7-3-9-18-8-2-5-13(18)11-17/h1,4,6,13H,2-3,5,7-11H2,(H,19,20)
InChIKeySKMFZDZSKNEJKD-UHFFFAOYSA-N
XLogP1.45
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55146885
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pyridin-2-amine
CID 79945516
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)pyridine-2-carboximidamide
CID 79932125
8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)quinoline
CID 78945122
3-[(4-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55145932
2-[(5-fluoroquinolin-8-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234559
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 95053254

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid (CID 63151802) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid is O=C(O)c1ncccc1CN1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid?
The InChIKey is SKMFZDZSKNEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-15(20)14-12(4-1-6-16-14)10-17-7-3-9-18-8-2-5-13(18)11-17/h1,4,6,13H,2-3,5,7-11H2,(H,19,20).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 63151802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).