1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

C30H25ClN6O5 — CID 118558363

IUPAC1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.NNC(=O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)N5CCCC5C(=O)O)on4)cc3)cc2)nc2ccncc12
InChIInChI=1S/C30H24N6O5.ClH/c31-34-28(37)21-14-24(33-23-11-12-32-16-22(21)23)19-7-3-17(4-8-19)18-5-9-20(10-6-18)25-15-27(41-35-25)29(38)36-13-1-2-26(36)30(39)40;/h3-12,14-16,26H,1-2,13,31H2,(H,34,37)(H,39,40);1H
InChIKeyWYEBGABWUGIQIK-UHFFFAOYSA-N
MW585.02 g/mol
LogP4.33
Rot. Bonds6

About 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 118558363) has the molecular formula C30H25ClN6O5 and a molecular weight of 585.02 g/mol. Its IUPAC name is 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID118558363
Molecular FormulaC30H25ClN6O5
Molecular Weight585.02 g/mol
Exact Mass584.16
IUPAC Name1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.NNC(=O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)N5CCCC5C(=O)O)on4)cc3)cc2)nc2ccncc12
InChIInChI=1S/C30H24N6O5.ClH/c31-34-28(37)21-14-24(33-23-11-12-32-16-22(21)23)19-7-3-17(4-8-19)18-5-9-20(10-6-18)25-15-27(41-35-25)29(38)36-13-1-2-26(36)30(39)40;/h3-12,14-16,26H,1-2,13,31H2,(H,34,37)(H,39,40);1H
InChIKeyWYEBGABWUGIQIK-UHFFFAOYSA-N
XLogP4.33
TPSA164.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.02
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 118558363) is 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.NNC(=O)c1cc(-c2ccc(-c3ccc(-c4cc(C(=O)N5CCCC5C(=O)O)on4)cc3)cc2)nc2ccncc12.
What is the InChIKey of 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is WYEBGABWUGIQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O5.ClH/c31-34-28(37)21-14-24(33-23-11-12-32-16-22(21)23)19-7-3-17(4-8-19)18-5-9-20(10-6-18)25-15-27(41-35-25)29(38)36-13-1-2-26(36)30(39)40;/h3-12,14-16,26H,1-2,13,31H2,(H,34,37)(H,39,40);1H.
What are the key properties of 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 585.02 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 118558363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).