[1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride

C19H22ClN3O4 — CID 155255345

IUPAC[1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride
SMILESCN(C(=O)c1noc2c1CNCC2)C1(COC(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C19H21N3O4.ClH/c1-22(17(23)16-14-11-20-10-7-15(14)26-21-16)19(8-9-19)12-25-18(24)13-5-3-2-4-6-13;/h2-6,20H,7-12H2,1H3;1H
InChIKeyICGIEOWUQLJIOT-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.20
Rot. Bonds5

About [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride

[1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride (PubChem CID 155255345) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride.

Molecular Properties

Compound Name[1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride
PubChem CID155255345
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name[1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride
SMILESCN(C(=O)c1noc2c1CNCC2)C1(COC(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C19H21N3O4.ClH/c1-22(17(23)16-14-11-20-10-7-15(14)26-21-16)19(8-9-19)12-25-18(24)13-5-3-2-4-6-13;/h2-6,20H,7-12H2,1H3;1H
InChIKeyICGIEOWUQLJIOT-UHFFFAOYSA-N
XLogP2.20
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride?
The IUPAC name of [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride (CID 155255345) is [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride.
What is the SMILES notation for [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride?
The canonical SMILES for [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride is CN(C(=O)c1noc2c1CNCC2)C1(COC(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride?
The InChIKey is ICGIEOWUQLJIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4.ClH/c1-22(17(23)16-14-11-20-10-7-15(14)26-21-16)19(8-9-19)12-25-18(24)13-5-3-2-4-6-13;/h2-6,20H,7-12H2,1H3;1H.
What are the key properties of [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride?
[1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride has a molecular weight of 391.86 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride is sourced from PubChem (CID 155255345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).