3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride

C19H24ClN3O4 — CID 171316986

IUPAC3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1c(N2CC[C@@]3(CO)CCCN[C@@H]3C2)noc1-c1ccccc1
InChIInChI=1S/C19H23N3O4.ClH/c23-12-19-7-4-9-20-14(19)11-22(10-8-19)17-15(18(24)25)16(26-21-17)13-5-2-1-3-6-13;/h1-3,5-6,14,20,23H,4,7-12H2,(H,24,25);1H/t14-,19-;/m1./s1
InChIKeyLOZPONOWTJXIHF-HNJSCFAESA-N
MW393.87 g/mol
LogP2.40
Rot. Bonds4

About 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride

3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 171316986) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
PubChem CID171316986
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1c(N2CC[C@@]3(CO)CCCN[C@@H]3C2)noc1-c1ccccc1
InChIInChI=1S/C19H23N3O4.ClH/c23-12-19-7-4-9-20-14(19)11-22(10-8-19)17-15(18(24)25)16(26-21-17)13-5-2-1-3-6-13;/h1-3,5-6,14,20,23H,4,7-12H2,(H,24,25);1H/t14-,19-;/m1./s1
InChIKeyLOZPONOWTJXIHF-HNJSCFAESA-N
XLogP2.40
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride (CID 171316986) is 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1c(N2CC[C@@]3(CO)CCCN[C@@H]3C2)noc1-c1ccccc1.
What is the InChIKey of 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The InChIKey is LOZPONOWTJXIHF-HNJSCFAESA-N. The full InChI is InChI=1S/C19H23N3O4.ClH/c23-12-19-7-4-9-20-14(19)11-22(10-8-19)17-15(18(24)25)16(26-21-17)13-5-2-1-3-6-13;/h1-3,5-6,14,20,23H,4,7-12H2,(H,24,25);1H/t14-,19-;/m1./s1.
What are the key properties of 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 393.87 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 171316986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).